3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid

C62H106O8S — CID 88605022

IUPAC3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCc1c(C(=O)O)ccc(O)c1S(=O)(=O)c1c(O)ccc(C(=O)O)c1CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H106O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-53-55(61(65)66)49-51-57(63)59(53)71(69,70)60-54(56(62(67)68)50-52-58(60)64)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h49-52,63-64H,3-48H2,1-2H3,(H,65,66)(H,67,68)
InChIKeyPIAHXTPCCSZXRV-UHFFFAOYSA-N
MW1011.59 g/mol
LogP19.62
Rot. Bonds50

About 3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid

3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid (PubChem CID 88605022) has the molecular formula C62H106O8S and a molecular weight of 1011.59 g/mol. Its IUPAC name is 3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid.

Molecular Properties

Compound Name3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid
PubChem CID88605022
Molecular FormulaC62H106O8S
Molecular Weight1011.59 g/mol
Exact Mass1010.76
IUPAC Name3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCc1c(C(=O)O)ccc(O)c1S(=O)(=O)c1c(O)ccc(C(=O)O)c1CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H106O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-53-55(61(65)66)49-51-57(63)59(53)71(69,70)60-54(56(62(67)68)50-52-58(60)64)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h49-52,63-64H,3-48H2,1-2H3,(H,65,66)(H,67,68)
InChIKeyPIAHXTPCCSZXRV-UHFFFAOYSA-N
XLogP19.62
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.59
LogP ≤ 519.62
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-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid
CID 88604998
3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid
CID 70358620
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-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid?
The IUPAC name of 3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid (CID 88605022) is 3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid.
What is the SMILES notation for 3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid?
The canonical SMILES for 3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid is CCCCCCCCCCCCCCCCCCCCCCCCc1c(C(=O)O)ccc(O)c1S(=O)(=O)c1c(O)ccc(C(=O)O)c1CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid?
The InChIKey is PIAHXTPCCSZXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H106O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-53-55(61(65)66)49-51-57(63)59(53)71(69,70)60-54(56(62(67)68)50-52-58(60)64)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h49-52,63-64H,3-48H2,1-2H3,(H,65,66)(H,67,68).
What are the key properties of 3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid?
3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid has a molecular weight of 1011.59 g/mol, XLogP of 19.62, 50 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-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid is sourced from PubChem (CID 88605022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).