4-(1-phenylethylsulfinylmethyl)benzoic acid

C16H16O3S — CID 123106924

IUPAC4-(1-phenylethylsulfinylmethyl)benzoic acid
SMILESCC(c1ccccc1)S(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16O3S/c1-12(14-5-3-2-4-6-14)20(19)11-13-7-9-15(10-8-13)16(17)18/h2-10,12H,11H2,1H3,(H,17,18)
InChIKeyYKADQIQXMMKDPM-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.39
Rot. Bonds5

About 4-(1-phenylethylsulfinylmethyl)benzoic acid

4-(1-phenylethylsulfinylmethyl)benzoic acid (PubChem CID 123106924) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-(1-phenylethylsulfinylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(1-phenylethylsulfinylmethyl)benzoic acid
PubChem CID123106924
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name4-(1-phenylethylsulfinylmethyl)benzoic acid
SMILESCC(c1ccccc1)S(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16O3S/c1-12(14-5-3-2-4-6-14)20(19)11-13-7-9-15(10-8-13)16(17)18/h2-10,12H,11H2,1H3,(H,17,18)
InChIKeyYKADQIQXMMKDPM-UHFFFAOYSA-N
XLogP3.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(1-phenylethylsulfinylmethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-4-(1-phenylethylsulfinylmethyl)benzene
CID 78853458
4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid
CID 123106877
4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106891
4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid
CID 123106792
4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106804
4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid
CID 123106881
2-benzylsulfinyl-3-methylbutanoic acid
CID 61303941
2-benzylsulfinyl-1-phenylbutan-1-one
CID 64640654
4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106803
4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106791
4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106802
4-(2-methyl-4-phenylpent-2-enyl)benzoic acid
CID 58658275

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylethylsulfinylmethyl)benzoic acid?
The IUPAC name of 4-(1-phenylethylsulfinylmethyl)benzoic acid (CID 123106924) is 4-(1-phenylethylsulfinylmethyl)benzoic acid.
What is the SMILES notation for 4-(1-phenylethylsulfinylmethyl)benzoic acid?
The canonical SMILES for 4-(1-phenylethylsulfinylmethyl)benzoic acid is CC(c1ccccc1)S(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-phenylethylsulfinylmethyl)benzoic acid?
The InChIKey is YKADQIQXMMKDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-12(14-5-3-2-4-6-14)20(19)11-13-7-9-15(10-8-13)16(17)18/h2-10,12H,11H2,1H3,(H,17,18).
What are the key properties of 4-(1-phenylethylsulfinylmethyl)benzoic acid?
4-(1-phenylethylsulfinylmethyl)benzoic acid has a molecular weight of 288.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylethylsulfinylmethyl)benzoic acid is sourced from PubChem (CID 123106924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).