(2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid

C23H19ClO5S — CID 54327915

IUPAC(2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid
SMILESO=C(C[C@H](CS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClO5S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-30(28,29)21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1
InChIKeySWGKWDQDTMOWNO-LJQANCHMSA-N
MW442.92 g/mol
LogP4.75
Rot. Bonds8

About (2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid

(2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid (PubChem CID 54327915) has the molecular formula C23H19ClO5S and a molecular weight of 442.92 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid
PubChem CID54327915
Molecular FormulaC23H19ClO5S
Molecular Weight442.92 g/mol
Exact Mass442.06
IUPAC Name(2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid
SMILESO=C(C[C@H](CS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClO5S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-30(28,29)21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1
InChIKeySWGKWDQDTMOWNO-LJQANCHMSA-N
XLogP4.75
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 15389685
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 67805260
1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid
CID 58077556
2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
CID 23505559
4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid
CID 139902391
2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-hydroxy-3-phenoxypropanamide
CID 23505538
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-3-phenylpentanoic acid
CID 70063150
2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid
CID 70097340
(2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-phenylsulfanylcarbonyloxybutanoic acid
CID 134485249
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
(3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 1368123
2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
CID 23505497

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid (CID 54327915) is (2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid is O=C(C[C@H](CS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid?
The InChIKey is SWGKWDQDTMOWNO-LJQANCHMSA-N. The full InChI is InChI=1S/C23H19ClO5S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-30(28,29)21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1.
What are the key properties of (2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid?
(2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid has a molecular weight of 442.92 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 54327915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).