6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one

C19H18O5S — CID 2134380

IUPAC6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one
SMILESCOc1ccc2oc(=O)c(S(=O)(=O)c3ccc(C(C)C)cc3)cc2c1
InChIInChI=1S/C19H18O5S/c1-12(2)13-4-7-16(8-5-13)25(21,22)18-11-14-10-15(23-3)6-9-17(14)24-19(18)20/h4-12H,1-3H3
InChIKeyMXVFVQWBBJRLCQ-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.76
Rot. Bonds4

About 6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one

6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one (PubChem CID 2134380) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is 6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one.

Molecular Properties

Compound Name6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one
PubChem CID2134380
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Name6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one
SMILESCOc1ccc2oc(=O)c(S(=O)(=O)c3ccc(C(C)C)cc3)cc2c1
InChIInChI=1S/C19H18O5S/c1-12(2)13-4-7-16(8-5-13)25(21,22)18-11-14-10-15(23-3)6-9-17(14)24-19(18)20/h4-12H,1-3H3
InChIKeyMXVFVQWBBJRLCQ-UHFFFAOYSA-N
XLogP3.76
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one?
The IUPAC name of 6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one (CID 2134380) is 6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one.
What is the SMILES notation for 6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one?
The canonical SMILES for 6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one is COc1ccc2oc(=O)c(S(=O)(=O)c3ccc(C(C)C)cc3)cc2c1.
What is the InChIKey of 6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one?
The InChIKey is MXVFVQWBBJRLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S/c1-12(2)13-4-7-16(8-5-13)25(21,22)18-11-14-10-15(23-3)6-9-17(14)24-19(18)20/h4-12H,1-3H3.
What are the key properties of 6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one?
6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one has a molecular weight of 358.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one is sourced from PubChem (CID 2134380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).