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

C8H7ClO3S — CID 13092891

IUPAC2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid
SMILESO=C(O)C[S@](=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H7ClO3S/c9-6-1-3-7(4-2-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)/t13-/m0/s1
InChIKeyBGQBJZGWNGYNEP-ZDUSSCGKSA-N
MW218.66 g/mol
LogP1.53
Rot. Bonds3

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

2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid (PubChem CID 13092891) has the molecular formula C8H7ClO3S and a molecular weight of 218.66 g/mol. Its IUPAC name is 2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid
PubChem CID13092891
Molecular FormulaC8H7ClO3S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Name2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid
SMILESO=C(O)C[S@](=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H7ClO3S/c9-6-1-3-7(4-2-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)/t13-/m0/s1
InChIKeyBGQBJZGWNGYNEP-ZDUSSCGKSA-N
XLogP1.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 54403067
2-(4-chlorophenyl)sulfinyl-1-(4-hydroxy-3,5-dimethylphenyl)ethanone
CID 1483853
1-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)sulfinylethanone
CID 64636279
2-(4-chlorophenyl)sulfinyl-1-(2,4-dimethylphenyl)ethanone
CID 64635334
2-(4-bromophenyl)sulfinyl-1-(2,5-dichlorophenyl)ethanone
CID 64641310
6-(4-chlorophenyl)sulfinylhexa-2,4-dienoic acid
CID 140509087
2-(4-chlorophenyl)sulfinylbutanoic acid
CID 61304522
N-(4-amino-2-chlorophenyl)-2-(4-chlorophenyl)sulfinylacetamide
CID 61302386
2-(4-chlorophenyl)sulfinyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 64635525
(4-chlorophenyl)-(4-propylsulfinylphenyl)methanone
CID 13021630
3-(4-chlorophenyl)sulfinylpropan-1-amine
CID 58684884
5-[(4-chlorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397915

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid?
The IUPAC name of 2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid (CID 13092891) is 2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid.
What is the SMILES notation for 2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid?
The canonical SMILES for 2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid is O=C(O)C[S@](=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid?
The InChIKey is BGQBJZGWNGYNEP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C8H7ClO3S/c9-6-1-3-7(4-2-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)/t13-/m0/s1.
What are the key properties of 2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid?
2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid has a molecular weight of 218.66 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid is sourced from PubChem (CID 13092891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).