6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one

C17H10Cl2O4S — CID 87164666

IUPAC6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one
SMILESO=c1oc2ccc(Cl)cc2cc1S(=O)(=O)/C=C\c1ccc(Cl)cc1
InChIInChI=1S/C17H10Cl2O4S/c18-13-3-1-11(2-4-13)7-8-24(21,22)16-10-12-9-14(19)5-6-15(12)23-17(16)20/h1-10H/b8-7-
InChIKeyNEZVAYIJYWSIQR-FPLPWBNLSA-N
MW381.24 g/mol
LogP4.54
Rot. Bonds3

About 6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one

6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one (PubChem CID 87164666) has the molecular formula C17H10Cl2O4S and a molecular weight of 381.24 g/mol. Its IUPAC name is 6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one
PubChem CID87164666
Molecular FormulaC17H10Cl2O4S
Molecular Weight381.24 g/mol
Exact Mass379.97
IUPAC Name6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one
SMILESO=c1oc2ccc(Cl)cc2cc1S(=O)(=O)/C=C\c1ccc(Cl)cc1
InChIInChI=1S/C17H10Cl2O4S/c18-13-3-1-11(2-4-13)7-8-24(21,22)16-10-12-9-14(19)5-6-15(12)23-17(16)20/h1-10H/b8-7-
InChIKeyNEZVAYIJYWSIQR-FPLPWBNLSA-N
XLogP4.54
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one?
The IUPAC name of 6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one (CID 87164666) is 6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one.
What is the SMILES notation for 6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one?
The canonical SMILES for 6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one is O=c1oc2ccc(Cl)cc2cc1S(=O)(=O)/C=C\c1ccc(Cl)cc1.
What is the InChIKey of 6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one?
The InChIKey is NEZVAYIJYWSIQR-FPLPWBNLSA-N. The full InChI is InChI=1S/C17H10Cl2O4S/c18-13-3-1-11(2-4-13)7-8-24(21,22)16-10-12-9-14(19)5-6-15(12)23-17(16)20/h1-10H/b8-7-.
What are the key properties of 6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one?
6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one has a molecular weight of 381.24 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one is sourced from PubChem (CID 87164666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).