3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid

C32H38O6S — CID 19023810

IUPAC3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1CSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)O
InChIInChI=1S/C32H38O6S/c1-38-28-20-19-25(31(34)35)21-26(28)22-39-30(29(33)32(36)37)27-18-12-11-17-24(27)16-10-5-3-2-4-7-13-23-14-8-6-9-15-23/h6,8-9,11-12,14-15,17-21,29-30,33H,2-5,7,10,13,16,22H2,1H3,(H,34,35)(H,36,37)
InChIKeyWJPULRQLAZPKHM-UHFFFAOYSA-N
MW550.72 g/mol
LogP6.94
Rot. Bonds17

About 3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid

3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid (PubChem CID 19023810) has the molecular formula C32H38O6S and a molecular weight of 550.72 g/mol. Its IUPAC name is 3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid
PubChem CID19023810
Molecular FormulaC32H38O6S
Molecular Weight550.72 g/mol
Exact Mass550.24
IUPAC Name3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1CSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)O
InChIInChI=1S/C32H38O6S/c1-38-28-20-19-25(31(34)35)21-26(28)22-39-30(29(33)32(36)37)27-18-12-11-17-24(27)16-10-5-3-2-4-7-13-23-14-8-6-9-15-23/h6,8-9,11-12,14-15,17-21,29-30,33H,2-5,7,10,13,16,22H2,1H3,(H,34,35)(H,36,37)
InChIKeyWJPULRQLAZPKHM-UHFFFAOYSA-N
XLogP6.94
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 15077427
3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 67849723
3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 67849912
methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
CID 15617486
3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid
CID 15617473
disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)
CID 139612522
phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
CID 11364850
2-methoxy-6-(5-phenylpentyl)benzoic acid
CID 46735473
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
1-(4-methoxy-3-phenylphenyl)-5-phenylpentan-1-one
CID 24989559
2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid
CID 89064015

Frequently Asked Questions

What is the IUPAC name of 3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid (CID 19023810) is 3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1CSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)O.
What is the InChIKey of 3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid?
The InChIKey is WJPULRQLAZPKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O6S/c1-38-28-20-19-25(31(34)35)21-26(28)22-39-30(29(33)32(36)37)27-18-12-11-17-24(27)16-10-5-3-2-4-7-13-23-14-8-6-9-15-23/h6,8-9,11-12,14-15,17-21,29-30,33H,2-5,7,10,13,16,22H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid?
3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid has a molecular weight of 550.72 g/mol, XLogP of 6.94, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid is sourced from PubChem (CID 19023810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).