2-(benzenesulfonyl)butanoic acid

C10H12O4S — CID 15112216

IUPAC2-(benzenesulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O4S/c1-2-9(10(11)12)15(13,14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChIKeyYLAXLKMAILLMPU-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.32
Rot. Bonds4

About 2-(benzenesulfonyl)butanoic acid

2-(benzenesulfonyl)butanoic acid (PubChem CID 15112216) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-(benzenesulfonyl)butanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)butanoic acid
PubChem CID15112216
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name2-(benzenesulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O4S/c1-2-9(10(11)12)15(13,14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChIKeyYLAXLKMAILLMPU-UHFFFAOYSA-N
XLogP1.32
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(Phenylthio)acetic acid
CID 59541
Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
(Phenylsulfonyl)acetic acid
CID 59543
(4-Tolylsulphonyl)acetic acid
CID 77538
Methyl phenylsulfonyl acetate
CID 555619
(4-Fluoro-benzenesulfonyl)-acetic acid
CID 128125
3-(Phenylthio)propanoic acid
CID 222492
2-(Phenylsulfanyl)propanoic acid
CID 271499
3-(Benzenesulfonyl)propanoic acid
CID 555252
3-(4-Methylbenzenesulfonyl)propanoic acid
CID 780814
Methyl 3-(phenylsulfonyl)propionate
CID 4193353

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)butanoic acid?
The IUPAC name of 2-(benzenesulfonyl)butanoic acid (CID 15112216) is 2-(benzenesulfonyl)butanoic acid.
What is the SMILES notation for 2-(benzenesulfonyl)butanoic acid?
The canonical SMILES for 2-(benzenesulfonyl)butanoic acid is CCC(C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)butanoic acid?
The InChIKey is YLAXLKMAILLMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-2-9(10(11)12)15(13,14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12).
What are the key properties of 2-(benzenesulfonyl)butanoic acid?
2-(benzenesulfonyl)butanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)butanoic acid is sourced from PubChem (CID 15112216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).