3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid

C11H13ClO3S — CID 79620487

IUPAC3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CS(=O)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C11H13ClO3S/c1-11(2,10(13)14)7-16(15)9-5-3-4-8(12)6-9/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyDKPFHJFYHHHBCE-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.56
Rot. Bonds4

About 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid

3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid (PubChem CID 79620487) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid
PubChem CID79620487
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CS(=O)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C11H13ClO3S/c1-11(2,10(13)14)7-16(15)9-5-3-4-8(12)6-9/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyDKPFHJFYHHHBCE-UHFFFAOYSA-N
XLogP2.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate
CID 79620486
1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene
CID 174056486
4-(3-chlorophenyl)sulfinyl-1-phenylbutan-1-one
CID 64635675
1-chloro-3-[(R)-phenylsulfinyl]benzene
CID 93022884
2-(benzenesulfinyl)-1-(3-chlorophenyl)ethanone
CID 64636282
2-(3-chlorophenyl)sulfinyl-1-(4-methylphenyl)ethanone
CID 64638145
propan-2-yl 2-(3-chlorophenyl)sulfinylacetate
CID 62647010
2-(3-chlorophenyl)sulfinylethanamine
CID 62645966
methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate
CID 82969751
N-(2-chlorophenyl)-2-[(S)-(3-chlorophenyl)sulfinyl]acetamide
CID 40520627
ethyl 3-(3-chlorophenyl)sulfinylpropanoate
CID 62645969
2-(3-chlorophenyl)sulfinyl-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 64637762

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid (CID 79620487) is 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid is CC(C)(CS(=O)c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid?
The InChIKey is DKPFHJFYHHHBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-11(2,10(13)14)7-16(15)9-5-3-4-8(12)6-9/h3-6H,7H2,1-2H3,(H,13,14).
What are the key properties of 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid?
3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid has a molecular weight of 260.74 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79620487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).