(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid

C21H21FO5S — CID 54111387

IUPAC(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid
SMILESCc1cc(C)c(C#CS(=O)(=O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C21H21FO5S/c1-13-8-14(2)18(6-7-28(26,27)12-17(23)11-21(24)25)19(9-13)16-4-5-20(22)15(3)10-16/h4-5,8-10,17,23H,11-12H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyNHIVMKBAQMKWIH-KRWDZBQOSA-N
MW404.46 g/mol
LogP2.98
Rot. Bonds5

About (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid

(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid (PubChem CID 54111387) has the molecular formula C21H21FO5S and a molecular weight of 404.46 g/mol. Its IUPAC name is (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid
PubChem CID54111387
Molecular FormulaC21H21FO5S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid
SMILESCc1cc(C)c(C#CS(=O)(=O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C21H21FO5S/c1-13-8-14(2)18(6-7-28(26,27)12-17(23)11-21(24)25)19(9-13)16-4-5-20(22)15(3)10-16/h4-5,8-10,17,23H,11-12H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyNHIVMKBAQMKWIH-KRWDZBQOSA-N
XLogP2.98
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-Fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid
CID 66562387
3-[2-Fluoro-4-[2-[3-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid
CID 66562388
(E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid
CID 135025292
(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid
CID 9864270
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid
CID 19786951
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid
CID 19786952
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid
CID 19786953
4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid
CID 54041738
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid
CID 54041739
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid
CID 57068209
(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid
CID 67878220
Methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate
CID 70517793

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid (CID 54111387) is (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid is Cc1cc(C)c(C#CS(=O)(=O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1.
What is the InChIKey of (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid?
The InChIKey is NHIVMKBAQMKWIH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21FO5S/c1-13-8-14(2)18(6-7-28(26,27)12-17(23)11-21(24)25)19(9-13)16-4-5-20(22)15(3)10-16/h4-5,8-10,17,23H,11-12H2,1-3H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid?
(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid has a molecular weight of 404.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid is sourced from PubChem (CID 54111387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).