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Propyl Benzenesulfonate

CAT: 0572-TRC-P835050-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P835050-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
80-42-2
Hazard Statement
Causes skin irritation.
Purity
>95% (HPLC)
Smiles
CCCOS(=O)(=O)c1ccccc1
Molecular Formula
C9H12O3S
Molecular Weight
200.26
InChI
InChI=1S/C9H12O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
Additionnal Information
IUPAC name: propyl benzenesulfonate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Propyl benzenesulfonate
CAS Number80-42-2
PubChem CID220447
IUPAC Namepropyl benzenesulfonate
Molecular FormulaC9H12O3S
Molecular Weight200.26
XLogP2.1
Topological Polar Surface Area51.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity222
SMILES
CCCOS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C9H12O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey
OCNPXKLQSGAGKT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Propyl benzenesulfonate
CAS: 80-42-2
CID: 220447
Formula: C9H12O3S
MW: 200.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight200.26
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass200.05071541
Monoisotopic Mass200.05071541
Topological Polar Surface Area51.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity222
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
RG-P181517-01Propyl Benzenesulfonate
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444614-01Cis-1-[ (3,4-Dimethoxyphenyl) methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-2-[3-oxo-3-[[5-[ (1-oxo-2-propenyl) oxy]pentyl]oxy]propyl]-isoquinolinium-d3 Benzenesulfonate
A24182-100ASN007 benzenesulfonate (ERK-IN-3 benzenesulfonate) 100mg
A24182-50ASN007 benzenesulfonate (ERK-IN-3 benzenesulfonate) 50mg
A24182-5ASN007 benzenesulfonate (ERK-IN-3 benzenesulfonate) 5mg
FM178117-01Methyl benzenesulfonate
HY-W016510-01Benzenesulfonate (sodium)
T124544-01Propargyl benzenesulfonate
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