2-[(S)-(4-methylphenyl)sulfinyl]acetic acid

C9H10O3S — CID 54403067

IUPAC2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
SMILESCc1ccc([S@@](=O)CC(=O)O)cc1
InChIInChI=1S/C9H10O3S/c1-7-2-4-8(5-3-7)13(12)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/t13-/m0/s1
InChIKeyVOUUVAHSMCKLTG-ZDUSSCGKSA-N
MW198.24 g/mol
LogP1.19
Rot. Bonds3

About 2-[(S)-(4-methylphenyl)sulfinyl]acetic acid

2-[(S)-(4-methylphenyl)sulfinyl]acetic acid (PubChem CID 54403067) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-[(S)-(4-methylphenyl)sulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
PubChem CID54403067
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
SMILESCc1ccc([S@@](=O)CC(=O)O)cc1
InChIInChI=1S/C9H10O3S/c1-7-2-4-8(5-3-7)13(12)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/t13-/m0/s1
InChIKeyVOUUVAHSMCKLTG-ZDUSSCGKSA-N
XLogP1.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid
CID 13092891
methyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10751029
1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one
CID 13495347
N,N-dimethyl-2-[(R)-(4-methylphenyl)sulfinyl]acetamide
CID 10867970
1-(2-methylphenyl)-2-(4-methylphenyl)sulfinylethanone
CID 12729207
1-(2,5-dimethylthiophen-3-yl)-2-(4-methylphenyl)sulfinylethanone
CID 64636296
4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile
CID 14380227
6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one
CID 100916295
methyl 6-[(S)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 14889052
1-(2,5-dibromothiophen-3-yl)-2-(4-methylphenyl)sulfinylethanone
CID 64636293
1,1-difluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine
CID 100922150
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-methylphenyl)sulfinyl]acetic acid?
The IUPAC name of 2-[(S)-(4-methylphenyl)sulfinyl]acetic acid (CID 54403067) is 2-[(S)-(4-methylphenyl)sulfinyl]acetic acid.
What is the SMILES notation for 2-[(S)-(4-methylphenyl)sulfinyl]acetic acid?
The canonical SMILES for 2-[(S)-(4-methylphenyl)sulfinyl]acetic acid is Cc1ccc([S@@](=O)CC(=O)O)cc1.
What is the InChIKey of 2-[(S)-(4-methylphenyl)sulfinyl]acetic acid?
The InChIKey is VOUUVAHSMCKLTG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C9H10O3S/c1-7-2-4-8(5-3-7)13(12)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/t13-/m0/s1.
What are the key properties of 2-[(S)-(4-methylphenyl)sulfinyl]acetic acid?
2-[(S)-(4-methylphenyl)sulfinyl]acetic acid has a molecular weight of 198.24 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-methylphenyl)sulfinyl]acetic acid is sourced from PubChem (CID 54403067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).