4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one

C17H13ClO5S — CID 70694639

IUPAC4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CS(=O)(=O)c3ccc(Cl)cc3)cc(=O)oc2c1
InChIInChI=1S/C17H13ClO5S/c1-22-13-4-7-15-11(8-17(19)23-16(15)9-13)10-24(20,21)14-5-2-12(18)3-6-14/h2-9H,10H2,1H3
InChIKeyOKMQMRNUHXIAJB-UHFFFAOYSA-N
MW364.81 g/mol
LogP3.43
Rot. Bonds4

About 4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one

4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one (PubChem CID 70694639) has the molecular formula C17H13ClO5S and a molecular weight of 364.81 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one
PubChem CID70694639
Molecular FormulaC17H13ClO5S
Molecular Weight364.81 g/mol
Exact Mass364.02
IUPAC Name4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CS(=O)(=O)c3ccc(Cl)cc3)cc(=O)oc2c1
InChIInChI=1S/C17H13ClO5S/c1-22-13-4-7-15-11(8-17(19)23-16(15)9-13)10-24(20,21)14-5-2-12(18)3-6-14/h2-9H,10H2,1H3
InChIKeyOKMQMRNUHXIAJB-UHFFFAOYSA-N
XLogP3.43
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
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CID 46793705

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one (CID 70694639) is 4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one is COc1ccc2c(CS(=O)(=O)c3ccc(Cl)cc3)cc(=O)oc2c1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one?
The InChIKey is OKMQMRNUHXIAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO5S/c1-22-13-4-7-15-11(8-17(19)23-16(15)9-13)10-24(20,21)14-5-2-12(18)3-6-14/h2-9H,10H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one?
4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one has a molecular weight of 364.81 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 70694639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).