3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one

C18H13ClO4S — CID 90702426

IUPAC3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(C=CS(=O)(=O)c3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C18H13ClO4S/c1-12-2-7-17-16(10-12)18(20)13(11-23-17)8-9-24(21,22)15-5-3-14(19)4-6-15/h2-11H,1H3
InChIKeyUNFYTSJFEIQSQM-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.20
Rot. Bonds3

About 3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one

3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one (PubChem CID 90702426) has the molecular formula C18H13ClO4S and a molecular weight of 360.82 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one
PubChem CID90702426
Molecular FormulaC18H13ClO4S
Molecular Weight360.82 g/mol
Exact Mass360.02
IUPAC Name3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(C=CS(=O)(=O)c3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C18H13ClO4S/c1-12-2-7-17-16(10-12)18(20)13(11-23-17)8-9-24(21,22)15-5-3-14(19)4-6-15/h2-11H,1H3
InChIKeyUNFYTSJFEIQSQM-UHFFFAOYSA-N
XLogP4.20
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(NE)-4-methyl-N-[(6-methyl-4-oxochromen-3-yl)methylidene]benzenesulfonamide
CID 139223658
zinc;bis(4-[(6-methyl-4-oxochromen-3-yl)methylideneamino]benzenesulfonamide);dihydrochloride
CID 73346691
3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate
CID 3387838
(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792892
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937
3-[(E)-[(3-chloropyrazin-2-yl)hydrazinylidene]methyl]-6-methylchromen-4-one
CID 162625209
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804988
3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
CID 108793027
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one
CID 2900899
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804960

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one (CID 90702426) is 3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one is Cc1ccc2occ(C=CS(=O)(=O)c3ccc(Cl)cc3)c(=O)c2c1.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one?
The InChIKey is UNFYTSJFEIQSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO4S/c1-12-2-7-17-16(10-12)18(20)13(11-23-17)8-9-24(21,22)15-5-3-14(19)4-6-15/h2-11H,1H3.
What are the key properties of 3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one?
3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one has a molecular weight of 360.82 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one is sourced from PubChem (CID 90702426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).