(3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid

C24H24O8S — CID 19425437

IUPAC(3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Oc2c(C/C=C3\CCC(C(=O)O)C3)c(O)c(C)c3c2C(=O)OC3)cc1
InChIInChI=1S/C24H24O8S/c1-13-3-8-17(9-4-13)33(29,30)32-22-18(10-6-15-5-7-16(11-15)23(26)27)21(25)14(2)19-12-31-24(28)20(19)22/h3-4,6,8-9,16,25H,5,7,10-12H2,1-2H3,(H,26,27)/b15-6+
InChIKeyFPSOYFPXHJENTN-GIDUJCDVSA-N
MW472.52 g/mol
LogP3.80
Rot. Bonds6

About (3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid

(3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid (PubChem CID 19425437) has the molecular formula C24H24O8S and a molecular weight of 472.52 g/mol. Its IUPAC name is (3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid
PubChem CID19425437
Molecular FormulaC24H24O8S
Molecular Weight472.52 g/mol
Exact Mass472.12
IUPAC Name(3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Oc2c(C/C=C3\CCC(C(=O)O)C3)c(O)c(C)c3c2C(=O)OC3)cc1
InChIInChI=1S/C24H24O8S/c1-13-3-8-17(9-4-13)33(29,30)32-22-18(10-6-15-5-7-16(11-15)23(26)27)21(25)14(2)19-12-31-24(28)20(19)22/h3-4,6,8-9,16,25H,5,7,10-12H2,1-2H3,(H,26,27)/b15-6+
InChIKeyFPSOYFPXHJENTN-GIDUJCDVSA-N
XLogP3.80
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid?
The IUPAC name of (3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid (CID 19425437) is (3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid?
The canonical SMILES for (3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid is Cc1ccc(S(=O)(=O)Oc2c(C/C=C3\CCC(C(=O)O)C3)c(O)c(C)c3c2C(=O)OC3)cc1.
What is the InChIKey of (3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid?
The InChIKey is FPSOYFPXHJENTN-GIDUJCDVSA-N. The full InChI is InChI=1S/C24H24O8S/c1-13-3-8-17(9-4-13)33(29,30)32-22-18(10-6-15-5-7-16(11-15)23(26)27)21(25)14(2)19-12-31-24(28)20(19)22/h3-4,6,8-9,16,25H,5,7,10-12H2,1-2H3,(H,26,27)/b15-6+.
What are the key properties of (3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid?
(3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid has a molecular weight of 472.52 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 19425437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).