Probenecid Impurity 5

CAT: 1299-RM-P150205-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P150205-02Size:25 mg

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CAS Number

98-69-1

Synonyms

4-ethylbenzenesulfonic acid

Molecular Formula

C8H10O3S

Molecular Weight

186.23

Target Alternative Name

Probenecid

Product Name Synonym

4-ethylbenzenesulfonic acid

Chemical Information

4-Ethylbenzenesulfonic acid

4-ethylphenylsulfonic acid is a sulfonic acid derivative.

CAS Number	98-69-1
PubChem CID	7402
IUPAC Name	4-ethylbenzenesulfonic acid
Molecular Formula	C8H10O3S
Molecular Weight	186.23
XLogP	1.5
Topological Polar Surface Area	62.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	219

SMILES

CCC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)

InChIKey

BRIXOPDYGQCZFO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 98-69-1

CID: 7402

Formula: C8H10O3S

MW: 186.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	186.23
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	186.03506535
Monoisotopic Mass	186.03506535
Topological Polar Surface Area	62.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	219
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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