2-oxochromene-6-sulfonyl chloride

C9H5ClO4S — CID 2735833

IUPAC2-oxochromene-6-sulfonyl chloride
SMILESO=c1ccc2cc(S(=O)(=O)Cl)ccc2o1
InChIInChI=1S/C9H5ClO4S/c10-15(12,13)7-2-3-8-6(5-7)1-4-9(11)14-8/h1-5H
InChIKeyHQIPMBGUDSOVEA-UHFFFAOYSA-N
MW244.66 g/mol
LogP1.72
Rot. Bonds1

About 2-oxochromene-6-sulfonyl chloride

2-oxochromene-6-sulfonyl chloride (PubChem CID 2735833) has the molecular formula C9H5ClO4S and a molecular weight of 244.66 g/mol. Its IUPAC name is 2-oxochromene-6-sulfonyl chloride.

Molecular Properties

Compound Name2-oxochromene-6-sulfonyl chloride
PubChem CID2735833
Molecular FormulaC9H5ClO4S
Molecular Weight244.66 g/mol
Exact Mass243.96
IUPAC Name2-oxochromene-6-sulfonyl chloride
SMILESO=c1ccc2cc(S(=O)(=O)Cl)ccc2o1
InChIInChI=1S/C9H5ClO4S/c10-15(12,13)7-2-3-8-6(5-7)1-4-9(11)14-8/h1-5H
InChIKeyHQIPMBGUDSOVEA-UHFFFAOYSA-N
XLogP1.72
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.66
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Coumarin
CID 323
3-[(4-methylphenyl)sulfonyl]-2H-chromen-2-one
CID 356316
Coumarin sulfonamide
CID 87164598
6-Methyl-2-oxochromene-3-sulfonamide
CID 141216239
6,8-Difluoro-3-(4-fluorophenyl)sulfonylchromen-2-one
CID 16008701
8-Fluoro-2-oxochromene-3-sulfonamide
CID 164617666
6-Fluorocoumarin sulfamide
CID 164623666
Sodium benzoyloxybenzene-4-sulfonate
CID 23675113
Sulfimarin
CID 53316704
7-Sulfanyl-2h-chromen-2-one
CID 395495
3-(4-fluorobenzenesulfonyl)-2H-chromen-2-one
CID 2135467
3-(methylsulfonyl)-2H-chromen-2-one
CID 2820795

Frequently Asked Questions

What is the IUPAC name of 2-oxochromene-6-sulfonyl chloride?
The IUPAC name of 2-oxochromene-6-sulfonyl chloride (CID 2735833) is 2-oxochromene-6-sulfonyl chloride.
What is the SMILES notation for 2-oxochromene-6-sulfonyl chloride?
The canonical SMILES for 2-oxochromene-6-sulfonyl chloride is O=c1ccc2cc(S(=O)(=O)Cl)ccc2o1.
What is the InChIKey of 2-oxochromene-6-sulfonyl chloride?
The InChIKey is HQIPMBGUDSOVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO4S/c10-15(12,13)7-2-3-8-6(5-7)1-4-9(11)14-8/h1-5H.
What are the key properties of 2-oxochromene-6-sulfonyl chloride?
2-oxochromene-6-sulfonyl chloride has a molecular weight of 244.66 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxochromene-6-sulfonyl chloride is sourced from PubChem (CID 2735833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).