3-acetylbenzenesulfonic acid;hydrochloride

C8H9ClO4S — CID 174615071

IUPAC3-acetylbenzenesulfonic acid;hydrochloride
SMILESCC(=O)c1cccc(S(=O)(=O)O)c1.Cl
InChIInChI=1S/C8H8O4S.ClH/c1-6(9)7-3-2-4-8(5-7)13(10,11)12;/h2-5H,1H3,(H,10,11,12);1H
InChIKeyUOJWREGYSKNTPH-UHFFFAOYSA-N
MW236.68 g/mol
LogP1.56
Rot. Bonds2

About 3-acetylbenzenesulfonic acid;hydrochloride

3-acetylbenzenesulfonic acid;hydrochloride (PubChem CID 174615071) has the molecular formula C8H9ClO4S and a molecular weight of 236.68 g/mol. Its IUPAC name is 3-acetylbenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name3-acetylbenzenesulfonic acid;hydrochloride
PubChem CID174615071
Molecular FormulaC8H9ClO4S
Molecular Weight236.68 g/mol
Exact Mass235.99
IUPAC Name3-acetylbenzenesulfonic acid;hydrochloride
SMILESCC(=O)c1cccc(S(=O)(=O)O)c1.Cl
InChIInChI=1S/C8H8O4S.ClH/c1-6(9)7-3-2-4-8(5-7)13(10,11)12;/h2-5H,1H3,(H,10,11,12);1H
InChIKeyUOJWREGYSKNTPH-UHFFFAOYSA-N
XLogP1.56
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;3-acetylbenzenesulfonic acid;hydride
CID 173448787
CID 87378552
CID 87378552
sodium;hydride;3-sulfobenzoic acid
CID 172995778
potassium;hydride;3-sulfobenzoic acid
CID 172995739
3-propanoylbenzenesulfonic acid
CID 148597255
3-acetyl-N-(2-aminoethyl)benzenesulfonamide;hydrochloride
CID 119960312
4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride
CID 158960511
3-acetyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 17435348
3-acetyl-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042547
(2R)-2-[(3-acetylphenyl)sulfonylamino]propanoic acid
CID 29049479
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
(3-acetylphenyl)sulfamic acid
CID 12629151

Frequently Asked Questions

What is the IUPAC name of 3-acetylbenzenesulfonic acid;hydrochloride?
The IUPAC name of 3-acetylbenzenesulfonic acid;hydrochloride (CID 174615071) is 3-acetylbenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 3-acetylbenzenesulfonic acid;hydrochloride?
The canonical SMILES for 3-acetylbenzenesulfonic acid;hydrochloride is CC(=O)c1cccc(S(=O)(=O)O)c1.Cl.
What is the InChIKey of 3-acetylbenzenesulfonic acid;hydrochloride?
The InChIKey is UOJWREGYSKNTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S.ClH/c1-6(9)7-3-2-4-8(5-7)13(10,11)12;/h2-5H,1H3,(H,10,11,12);1H.
What are the key properties of 3-acetylbenzenesulfonic acid;hydrochloride?
3-acetylbenzenesulfonic acid;hydrochloride has a molecular weight of 236.68 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylbenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174615071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).