2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate

About 2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate

2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate (PubChem CID 19425624) has the molecular formula C27H23O8S- and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate.

Molecular Properties

Compound Name	2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate
PubChem CID	19425624
Molecular Formula	C27H23O8S-
Molecular Weight	507.54 g/mol
Exact Mass	507.11
IUPAC Name	2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate
SMILES	Cc1ccc(S(=O)(=O)Oc2c(C/C=C/c3c(C)cccc3C(=O)[O-])c(O)c(C)c3c2C(=O)OC3)cc1
InChI	InChI=1S/C27H24O8S/c1-15-10-12-18(13-11-15)36(32,33)35-25-21(24(28)17(3)22-14-34-27(31)23(22)25)9-5-7-19-16(2)6-4-8-20(19)26(29)30/h4-8,10-13,28H,9,14H2,1-3H3,(H,29,30)/p-1/b7-5+
InChIKey	KOMOXQHJOPAVLQ-FNORWQNLSA-M
XLogP	3.37
TPSA	130.03 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate?

The IUPAC name of 2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate (CID 19425624) is 2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate.

What is the SMILES notation for 2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate?

The canonical SMILES for 2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate is Cc1ccc(S(=O)(=O)Oc2c(C/C=C/c3c(C)cccc3C(=O)[O-])c(O)c(C)c3c2C(=O)OC3)cc1.

What is the InChIKey of 2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate?

The InChIKey is KOMOXQHJOPAVLQ-FNORWQNLSA-M. The full InChI is InChI=1S/C27H24O8S/c1-15-10-12-18(13-11-15)36(32,33)35-25-21(24(28)17(3)22-14-34-27(31)23(22)25)9-5-7-19-16(2)6-4-8-20(19)26(29)30/h4-8,10-13,28H,9,14H2,1-3H3,(H,29,30)/p-1/b7-5+.

What are the key properties of 2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate?

2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate has a molecular weight of 507.54 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate is sourced from PubChem (CID 19425624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).