3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid

C44H70O8S — CID 70358620

IUPAC3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCc1c(C(=O)O)ccc(O)c1S(=O)(=O)c1c(O)ccc(C(=O)O)c1CCCCCCCCCCCCCCC
InChIInChI=1S/C44H70O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-37(43(47)48)31-33-39(45)41(35)53(51,52)42-36(38(44(49)50)32-34-40(42)46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,45-46H,3-30H2,1-2H3,(H,47,48)(H,49,50)
InChIKeyGGMUUDGBVUBGPM-UHFFFAOYSA-N
MW759.10 g/mol
LogP12.59
Rot. Bonds32

About 3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid

3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid (PubChem CID 70358620) has the molecular formula C44H70O8S and a molecular weight of 759.10 g/mol. Its IUPAC name is 3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid.

Molecular Properties

Compound Name3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid
PubChem CID70358620
Molecular FormulaC44H70O8S
Molecular Weight759.10 g/mol
Exact Mass758.48
IUPAC Name3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCc1c(C(=O)O)ccc(O)c1S(=O)(=O)c1c(O)ccc(C(=O)O)c1CCCCCCCCCCCCCCC
InChIInChI=1S/C44H70O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-37(43(47)48)31-33-39(45)41(35)53(51,52)42-36(38(44(49)50)32-34-40(42)46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,45-46H,3-30H2,1-2H3,(H,47,48)(H,49,50)
InChIKeyGGMUUDGBVUBGPM-UHFFFAOYSA-N
XLogP12.59
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.10
LogP ≤ 512.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid
CID 88605022
3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid
CID 88604998
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262
3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid
CID 70358904
2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid
CID 70358618
3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid
CID 70358623
3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid
CID 70358805
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid
CID 70358803

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid?
The IUPAC name of 3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid (CID 70358620) is 3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid.
What is the SMILES notation for 3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid?
The canonical SMILES for 3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid is CCCCCCCCCCCCCCCc1c(C(=O)O)ccc(O)c1S(=O)(=O)c1c(O)ccc(C(=O)O)c1CCCCCCCCCCCCCCC.
What is the InChIKey of 3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid?
The InChIKey is GGMUUDGBVUBGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-37(43(47)48)31-33-39(45)41(35)53(51,52)42-36(38(44(49)50)32-34-40(42)46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,45-46H,3-30H2,1-2H3,(H,47,48)(H,49,50).
What are the key properties of 3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid?
3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid has a molecular weight of 759.10 g/mol, XLogP of 12.59, 32 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid is sourced from PubChem (CID 70358620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).