(2R)-2-(benzenesulfonyl)butanoic acid

C10H12O4S — CID 92981674

IUPAC(2R)-2-(benzenesulfonyl)butanoic acid
SMILESCC[C@H](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)/t9-/m1/s1
InChIKeyYLAXLKMAILLMPU-SECBINFHSA-N
MW228.27 g/mol
LogP1.32
Rot. Bonds4

About (2R)-2-(benzenesulfonyl)butanoic acid

(2R)-2-(benzenesulfonyl)butanoic acid (PubChem CID 92981674) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is (2R)-2-(benzenesulfonyl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzenesulfonyl)butanoic acid
PubChem CID92981674
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name(2R)-2-(benzenesulfonyl)butanoic acid
SMILESCC[C@H](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)/t9-/m1/s1
InChIKeyYLAXLKMAILLMPU-SECBINFHSA-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

2-(phenylsulfonimidoyl)butanoic acid
CID 86629473
2-(benzenesulfonyl)-4-hydroxybutanoic acid
CID 135331065
2-methylpropanoyl 2-(benzenesulfonyl)butanoate
CID 174779709
2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one
CID 10854095
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
2-(benzenesulfonyl)-10-phenyldecanoic acid
CID 23047834
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088
[(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene
CID 134984524
2-(benzenesulfonyl)-4-ethenoxybutanoic acid
CID 59550034
2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid
CID 82180677

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzenesulfonyl)butanoic acid?
The IUPAC name of (2R)-2-(benzenesulfonyl)butanoic acid (CID 92981674) is (2R)-2-(benzenesulfonyl)butanoic acid.
What is the SMILES notation for (2R)-2-(benzenesulfonyl)butanoic acid?
The canonical SMILES for (2R)-2-(benzenesulfonyl)butanoic acid is CC[C@H](C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-(benzenesulfonyl)butanoic acid?
The InChIKey is YLAXLKMAILLMPU-SECBINFHSA-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)/t9-/m1/s1.
What are the key properties of (2R)-2-(benzenesulfonyl)butanoic acid?
(2R)-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 (2R)-2-(benzenesulfonyl)butanoic acid is sourced from PubChem (CID 92981674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).