(Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicos-11-enoic acid

C27H44O4S — CID 67855733

IUPAC(Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicos-11-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(O)C(C(=O)O)S(=O)c1ccc(C)cc1
InChIInChI=1S/C27H44O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)26(27(29)30)32(31)24-21-19-23(2)20-22-24/h10-11,19-22,25-26,28H,3-9,12-18H2,1-2H3,(H,29,30)/b11-10-
InChIKeyFFPUOOPVNLQCIZ-KHPPLWFESA-N
MW464.71 g/mol
LogP6.95
Rot. Bonds19

About (Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicos-11-enoic acid

(Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicos-11-enoic acid (PubChem CID 67855733) has the molecular formula C27H44O4S and a molecular weight of 464.71 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicos-11-enoic acid.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicos-11-enoic acid
PubChem CID67855733
Molecular FormulaC27H44O4S
Molecular Weight464.71 g/mol
Exact Mass464.30
IUPAC Name(Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicos-11-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(O)C(C(=O)O)S(=O)c1ccc(C)cc1
InChIInChI=1S/C27H44O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)26(27(29)30)32(31)24-21-19-23(2)20-22-24/h10-11,19-22,25-26,28H,3-9,12-18H2,1-2H3,(H,29,30)/b11-10-
InChIKeyFFPUOOPVNLQCIZ-KHPPLWFESA-N
XLogP6.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.71
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicos-11-enoic acid?
The IUPAC name of (Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicos-11-enoic acid (CID 67855733) is (Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicos-11-enoic acid.
What is the SMILES notation for (Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicos-11-enoic acid?
The canonical SMILES for (Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicos-11-enoic acid is CCCCCCCC/C=C\CCCCCCCC(O)C(C(=O)O)S(=O)c1ccc(C)cc1.
What is the InChIKey of (Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicos-11-enoic acid?
The InChIKey is FFPUOOPVNLQCIZ-KHPPLWFESA-N. The full InChI is InChI=1S/C27H44O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)26(27(29)30)32(31)24-21-19-23(2)20-22-24/h10-11,19-22,25-26,28H,3-9,12-18H2,1-2H3,(H,29,30)/b11-10-.
What are the key properties of (Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicos-11-enoic acid?
(Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicos-11-enoic acid has a molecular weight of 464.71 g/mol, XLogP of 6.95, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicos-11-enoic acid is sourced from PubChem (CID 67855733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).