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Ethyl 6-sulfohexanoate

CAT: 0926-UMA45262-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-UMA45262-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
319452-62-5
MDL Number
MFCD19200299
Smiles
CCOC (=O) CCCCCS (=O) (=O) Cl
Molecular Formula
C8H15ClO4S
Molecular Weight
242.72 g/mol
Controlled
No

Chemical Information

Ethyl 6-(chlorosulfonyl)hexanoate
CAS Number319452-62-5
PubChem CID22492402
IUPAC Nameethyl 6-chlorosulfonylhexanoate
Molecular FormulaC8H15ClO4S
Molecular Weight242.72
XLogP1.6
Topological Polar Surface Area68.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count14
Formal Charge0
Complexity255
SMILES
CCOC(=O)CCCCCS(=O)(=O)Cl
InChI
InChI=1S/C8H15ClO4S/c1-2-13-8(10)6-4-3-5-7-14(9,11)12/h2-7H2,1H3
InChIKey
OZUXFLPHSAOFDU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 6-(chlorosulfonyl)hexanoate
CAS: 319452-62-5
CID: 22492402
Formula: C8H15ClO4S
MW: 242.72
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight242.72
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass242.0379578
Monoisotopic Mass242.0379578
Topological Polar Surface Area68.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity255
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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