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Probenecid EP Impurity A

CAT: 1299-RM-P150201-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P150201-02Size:25 mg
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CAS Number
636-78-2
Synonyms
4-sulfobenzoic acid
Molecular Formula
C7H6O5S
Molecular Weight
202.18
Target Alternative Name
Probenecid
Product Name Synonym
4-sulfobenzoic acid

Chemical Information

4-Sulfobenzoic acid

4-sulfobenzoic acid is a sulfobenzoic acid in which the sulfonic acid and carboxylic acid groups are in a para-relationship. It is functionally related to a benzoic acid. It is a conjugate acid of a 4-sulfobenzoate(1-) and a 4-sulfonatobenzoate(2-).

CAS Number636-78-2
PubChem CID69469
IUPAC Name4-sulfobenzoic acid
Molecular FormulaC7H6O5S
Molecular Weight202.19
XLogP0.2
Topological Polar Surface Area100
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity280
SMILES
C1=CC(=CC=C1C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
InChIKey
HWAQOZGATRIYQG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Sulfobenzoic acid
CAS: 636-78-2
CID: 69469
Formula: C7H6O5S
MW: 202.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight202.19
XLogP30.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass201.99359446
Monoisotopic Mass201.99359446
Topological Polar Surface Area100 Ų
Heavy Atom Count13
Formal Charge0
Complexity280
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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