[3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate

C18H14O6S — CID 12701710

IUPAC[3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1
InChIInChI=1S/C18H14O6S/c1-11-3-7-15(8-4-11)25(21,22)17-9-13-5-6-14(23-12(2)19)10-16(13)24-18(17)20/h3-10H,1-2H3
InChIKeyIOPPFFCDZNUJST-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.86
Rot. Bonds3

About [3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate

[3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate (PubChem CID 12701710) has the molecular formula C18H14O6S and a molecular weight of 358.37 g/mol. Its IUPAC name is [3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate
PubChem CID12701710
Molecular FormulaC18H14O6S
Molecular Weight358.37 g/mol
Exact Mass358.05
IUPAC Name[3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1
InChIInChI=1S/C18H14O6S/c1-11-3-7-15(8-4-11)25(21,22)17-9-13-5-6-14(23-12(2)19)10-16(13)24-18(17)20/h3-10H,1-2H3
InChIKeyIOPPFFCDZNUJST-UHFFFAOYSA-N
XLogP2.86
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one
CID 7245877
(3-acetyl-2-oxochromen-7-yl) acetate
CID 3905048
N-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxamide
CID 46255904
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
[3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate
CID 12701701
2-[2-acetyloxyethyl-[3-(4-chlorophenyl)sulfonyl-2-oxochromen-7-yl]amino]ethyl acetate
CID 19871420
3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one
CID 2134720
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one
CID 54695448
[3-[(2-methoxybenzoyl)amino]-2-oxochromen-7-yl] acetate
CID 15993112
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
7-hydroxy-3-(7-hydroxy-2-oxochromen-3-yl)sulfonylchromen-2-one
CID 11703726

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate?
The IUPAC name of [3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate (CID 12701710) is [3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate?
The canonical SMILES for [3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1.
What is the InChIKey of [3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate?
The InChIKey is IOPPFFCDZNUJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6S/c1-11-3-7-15(8-4-11)25(21,22)17-9-13-5-6-14(23-12(2)19)10-16(13)24-18(17)20/h3-10H,1-2H3.
What are the key properties of [3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate?
[3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate has a molecular weight of 358.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate is sourced from PubChem (CID 12701710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).