6-chloro-3-(3,5-dimethylphenyl)sulfonylchromen-2-one

C17H13ClO4S — CID 22425064

IUPAC6-chloro-3-(3,5-dimethylphenyl)sulfonylchromen-2-one
SMILESCc1cc(C)cc(S(=O)(=O)c2cc3cc(Cl)ccc3oc2=O)c1
InChIInChI=1S/C17H13ClO4S/c1-10-5-11(2)7-14(6-10)23(20,21)16-9-12-8-13(18)3-4-15(12)22-17(16)19/h3-9H,1-2H3
InChIKeyKGKLOPADPBGMDY-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.90
Rot. Bonds2

About 6-chloro-3-(3,5-dimethylphenyl)sulfonylchromen-2-one

6-chloro-3-(3,5-dimethylphenyl)sulfonylchromen-2-one (PubChem CID 22425064) has the molecular formula C17H13ClO4S and a molecular weight of 348.81 g/mol. Its IUPAC name is 6-chloro-3-(3,5-dimethylphenyl)sulfonylchromen-2-one.

Molecular Properties

Compound Name6-chloro-3-(3,5-dimethylphenyl)sulfonylchromen-2-one
PubChem CID22425064
Molecular FormulaC17H13ClO4S
Molecular Weight348.81 g/mol
Exact Mass348.02
IUPAC Name6-chloro-3-(3,5-dimethylphenyl)sulfonylchromen-2-one
SMILESCc1cc(C)cc(S(=O)(=O)c2cc3cc(Cl)ccc3oc2=O)c1
InChIInChI=1S/C17H13ClO4S/c1-10-5-11(2)7-14(6-10)23(20,21)16-9-12-8-13(18)3-4-15(12)22-17(16)19/h3-9H,1-2H3
InChIKeyKGKLOPADPBGMDY-UHFFFAOYSA-N
XLogP3.90
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.90
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-(3,5-dimethylphenyl)sulfonylchromen-2-one?
The IUPAC name of 6-chloro-3-(3,5-dimethylphenyl)sulfonylchromen-2-one (CID 22425064) is 6-chloro-3-(3,5-dimethylphenyl)sulfonylchromen-2-one.
What is the SMILES notation for 6-chloro-3-(3,5-dimethylphenyl)sulfonylchromen-2-one?
The canonical SMILES for 6-chloro-3-(3,5-dimethylphenyl)sulfonylchromen-2-one is Cc1cc(C)cc(S(=O)(=O)c2cc3cc(Cl)ccc3oc2=O)c1.
What is the InChIKey of 6-chloro-3-(3,5-dimethylphenyl)sulfonylchromen-2-one?
The InChIKey is KGKLOPADPBGMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO4S/c1-10-5-11(2)7-14(6-10)23(20,21)16-9-12-8-13(18)3-4-15(12)22-17(16)19/h3-9H,1-2H3.
What are the key properties of 6-chloro-3-(3,5-dimethylphenyl)sulfonylchromen-2-one?
6-chloro-3-(3,5-dimethylphenyl)sulfonylchromen-2-one has a molecular weight of 348.81 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3,5-dimethylphenyl)sulfonylchromen-2-one is sourced from PubChem (CID 22425064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).