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4-Methoxybenzenesulfonic Acid

CAT: 0572-TRC-M261095-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M261095-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5857-42-1
Synonyms
p-Methoxybenzenesulfonic Acid;
Hazard Statement
Causes severe skin burns and eye damage; UN number: UN2585; Packing Group: III
Smiles
O=S(C1=CC=C(OC)C=C1)(O)=O
Molecular Formula
C7H8O4S
Molecular Weight
188.2
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Methoxybenzenesulfonic acid
CAS Number5857-42-1
PubChem CID604723
IUPAC Name4-methoxybenzenesulfonic acid
Molecular FormulaC7H8O4S
Molecular Weight188.20
XLogP0.3
Topological Polar Surface Area72
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity220
SMILES
COC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C7H8O4S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKey
IWYVYUZADLIDEY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methoxybenzenesulfonic acid
CAS: 5857-42-1
CID: 604723
Formula: C7H8O4S
MW: 188.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight188.20
XLogP30.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass188.01432991
Monoisotopic Mass188.01432991
Topological Polar Surface Area72 Ų
Heavy Atom Count12
Formal Charge0
Complexity220
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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