3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid

C52H86O6S — CID 70358805

IUPAC3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCCc1c(C(=O)O)ccc(O)c1Sc1c(O)ccc(C(=O)O)c1CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H86O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-45(51(55)56)39-41-47(53)49(43)59-50-44(46(52(57)58)40-42-48(50)54)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-42,53-54H,3-38H2,1-2H3,(H,55,56)(H,57,58)
InChIKeyBSJFQCJKIJBEFT-UHFFFAOYSA-N
MW839.32 g/mol
LogP17.03
Rot. Bonds40

About 3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid

3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid (PubChem CID 70358805) has the molecular formula C52H86O6S and a molecular weight of 839.32 g/mol. Its IUPAC name is 3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid.

Molecular Properties

Compound Name3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid
PubChem CID70358805
Molecular FormulaC52H86O6S
Molecular Weight839.32 g/mol
Exact Mass838.61
IUPAC Name3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCCc1c(C(=O)O)ccc(O)c1Sc1c(O)ccc(C(=O)O)c1CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H86O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-45(51(55)56)39-41-47(53)49(43)59-50-44(46(52(57)58)40-42-48(50)54)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-42,53-54H,3-38H2,1-2H3,(H,55,56)(H,57,58)
InChIKeyBSJFQCJKIJBEFT-UHFFFAOYSA-N
XLogP17.03
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.32
LogP ≤ 517.03
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-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid
CID 70358618
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-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-di(icosyl)terephthalic acid
CID 89482295
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-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid?
The IUPAC name of 3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid (CID 70358805) is 3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid.
What is the SMILES notation for 3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid?
The canonical SMILES for 3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid is CCCCCCCCCCCCCCCCCCCc1c(C(=O)O)ccc(O)c1Sc1c(O)ccc(C(=O)O)c1CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid?
The InChIKey is BSJFQCJKIJBEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H86O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-45(51(55)56)39-41-47(53)49(43)59-50-44(46(52(57)58)40-42-48(50)54)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-42,53-54H,3-38H2,1-2H3,(H,55,56)(H,57,58).
What are the key properties of 3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid?
3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid has a molecular weight of 839.32 g/mol, XLogP of 17.03, 40 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-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid is sourced from PubChem (CID 70358805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).