3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid

C42H66O6S — CID 70358618

IUPAC3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid
SMILESCCCCCCCCCCCCCCc1c(C(=O)O)ccc(O)c1Sc1c(O)ccc(C(=O)O)c1CCCCCCCCCCCCCC
InChIInChI=1S/C42H66O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-35(41(45)46)29-31-37(43)39(33)49-40-34(36(42(47)48)30-32-38(40)44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,43-44H,3-28H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyGLWMJOBMXMKOQP-UHFFFAOYSA-N
MW699.05 g/mol
LogP13.13
Rot. Bonds30

About 3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid

3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid (PubChem CID 70358618) has the molecular formula C42H66O6S and a molecular weight of 699.05 g/mol. Its IUPAC name is 3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid.

Molecular Properties

Compound Name3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid
PubChem CID70358618
Molecular FormulaC42H66O6S
Molecular Weight699.05 g/mol
Exact Mass698.46
IUPAC Name3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid
SMILESCCCCCCCCCCCCCCc1c(C(=O)O)ccc(O)c1Sc1c(O)ccc(C(=O)O)c1CCCCCCCCCCCCCC
InChIInChI=1S/C42H66O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-35(41(45)46)29-31-37(43)39(33)49-40-34(36(42(47)48)30-32-38(40)44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,43-44H,3-28H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyGLWMJOBMXMKOQP-UHFFFAOYSA-N
XLogP13.13
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.05
LogP ≤ 513.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid
CID 70358805
2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid
CID 70358803
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262
2,3-dihexadecylterephthalic acid
CID 70135464
2,3-di(icosyl)terephthalic acid
CID 89482295
2-nonyl-3-pentylterephthalic acid
CID 122470238
3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid
CID 88605022
3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid
CID 88604998
3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid
CID 70358620
3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid
CID 70358740
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
2-hydroxy-3,4-di(pentadecyl)benzoic acid
CID 139798783

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid?
The IUPAC name of 3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid (CID 70358618) is 3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid.
What is the SMILES notation for 3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid?
The canonical SMILES for 3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid is CCCCCCCCCCCCCCc1c(C(=O)O)ccc(O)c1Sc1c(O)ccc(C(=O)O)c1CCCCCCCCCCCCCC.
What is the InChIKey of 3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid?
The InChIKey is GLWMJOBMXMKOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-35(41(45)46)29-31-37(43)39(33)49-40-34(36(42(47)48)30-32-38(40)44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,43-44H,3-28H2,1-2H3,(H,45,46)(H,47,48).
What are the key properties of 3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid?
3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid has a molecular weight of 699.05 g/mol, XLogP of 13.13, 30 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-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid is sourced from PubChem (CID 70358618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).