4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid

C23H21ClO4S — CID 21219594

IUPAC4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid
SMILESO=C(O)C(CSc1ccc(O)cc1)CC(O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21ClO4S/c24-19-7-5-16(6-8-19)15-1-3-17(4-2-15)22(26)13-18(23(27)28)14-29-21-11-9-20(25)10-12-21/h1-12,18,22,25-26H,13-14H2,(H,27,28)
InChIKeyCOYOBGWBJJGTLZ-UHFFFAOYSA-N
MW428.94 g/mol
LogP5.63
Rot. Bonds8

About 4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid

4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid (PubChem CID 21219594) has the molecular formula C23H21ClO4S and a molecular weight of 428.94 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid
PubChem CID21219594
Molecular FormulaC23H21ClO4S
Molecular Weight428.94 g/mol
Exact Mass428.08
IUPAC Name4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid
SMILESO=C(O)C(CSc1ccc(O)cc1)CC(O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21ClO4S/c24-19-7-5-16(6-8-19)15-1-3-17(4-2-15)22(26)13-18(23(27)28)14-29-21-11-9-20(25)10-12-21/h1-12,18,22,25-26H,13-14H2,(H,27,28)
InChIKeyCOYOBGWBJJGTLZ-UHFFFAOYSA-N
XLogP5.63
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid
CID 139885880
2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)ethanol
CID 11843613
1-(4-aminophenyl)-2-(4-chlorophenyl)sulfanylethanol
CID 62265413
2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid
CID 142039200
2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
CID 23505494
2-(4-chlorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol
CID 110885157
2-[4-(4-chlorophenyl)phenyl]-2-hydroxyacetic acid
CID 19793104
4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid
CID 141204468
4-[(1S)-2-chloro-1-hydroxyethyl]phenol
CID 93341607
2-[4-(4-chlorophenyl)phenyl]-2-methoxyacetic acid
CID 70572133
4-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]sulfanylphenol
CID 19981788
1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol
CID 114644295

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid (CID 21219594) is 4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid is O=C(O)C(CSc1ccc(O)cc1)CC(O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid?
The InChIKey is COYOBGWBJJGTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO4S/c24-19-7-5-16(6-8-19)15-1-3-17(4-2-15)22(26)13-18(23(27)28)14-29-21-11-9-20(25)10-12-21/h1-12,18,22,25-26H,13-14H2,(H,27,28).
What are the key properties of 4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid?
4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid has a molecular weight of 428.94 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)phenyl]-4-hydroxy-2-[(4-hydroxyphenyl)sulfanylmethyl]butanoic acid is sourced from PubChem (CID 21219594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).