3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid

C30H26O6S — CID 70358740

IUPAC3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid
SMILESO=C(O)c1ccc(O)c(Sc2c(O)ccc(C(=O)O)c2CCc2ccccc2)c1CCc1ccccc1
InChIInChI=1S/C30H26O6S/c31-25-17-15-23(29(33)34)21(13-11-19-7-3-1-4-8-19)27(25)37-28-22(14-12-20-9-5-2-6-10-20)24(30(35)36)16-18-26(28)32/h1-10,15-18,31-32H,11-14H2,(H,33,34)(H,35,36)
InChIKeyBUTLQSSKHKZLIB-UHFFFAOYSA-N
MW514.60 g/mol
LogP6.22
Rot. Bonds10

About 3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid

3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid (PubChem CID 70358740) has the molecular formula C30H26O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is 3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid.

Molecular Properties

Compound Name3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid
PubChem CID70358740
Molecular FormulaC30H26O6S
Molecular Weight514.60 g/mol
Exact Mass514.15
IUPAC Name3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid
SMILESO=C(O)c1ccc(O)c(Sc2c(O)ccc(C(=O)O)c2CCc2ccccc2)c1CCc1ccccc1
InChIInChI=1S/C30H26O6S/c31-25-17-15-23(29(33)34)21(13-11-19-7-3-1-4-8-19)27(25)37-28-22(14-12-20-9-5-2-6-10-20)24(30(35)36)16-18-26(28)32/h1-10,15-18,31-32H,11-14H2,(H,33,34)(H,35,36)
InChIKeyBUTLQSSKHKZLIB-UHFFFAOYSA-N
XLogP6.22
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid
CID 70358803
3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid
CID 70358805
3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid
CID 70358618
2-benzyl-3,4-dihydroxybenzoic acid
CID 22593474
3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid
CID 70358904
2-acetamido-3-benzyl-4-hydroxybenzoic acid
CID 146409350
3-acetamido-2-benzyl-4-hydroxybenzoic acid
CID 146409348
2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid
CID 175316956
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid
CID 84756212
2-hydroxybenzoic acid;praseodymium
CID 87786006
3-benzylbenzene-1,2,4-tricarboxylic acid
CID 175791914

Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid?
The IUPAC name of 3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid (CID 70358740) is 3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid.
What is the SMILES notation for 3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid?
The canonical SMILES for 3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid is O=C(O)c1ccc(O)c(Sc2c(O)ccc(C(=O)O)c2CCc2ccccc2)c1CCc1ccccc1.
What is the InChIKey of 3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid?
The InChIKey is BUTLQSSKHKZLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O6S/c31-25-17-15-23(29(33)34)21(13-11-19-7-3-1-4-8-19)27(25)37-28-22(14-12-20-9-5-2-6-10-20)24(30(35)36)16-18-26(28)32/h1-10,15-18,31-32H,11-14H2,(H,33,34)(H,35,36).
What are the key properties of 3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid?
3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid has a molecular weight of 514.60 g/mol, XLogP of 6.22, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid is sourced from PubChem (CID 70358740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).