(3-methylphenyl) 2-oxochromene-6-sulfonate

C16H12O5S — CID 13042915

IUPAC(3-methylphenyl) 2-oxochromene-6-sulfonate
SMILESCc1cccc(OS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1
InChIInChI=1S/C16H12O5S/c1-11-3-2-4-13(9-11)21-22(18,19)14-6-7-15-12(10-14)5-8-16(17)20-15/h2-10H,1H3
InChIKeyHVZFKDVQFFKLLZ-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.87
Rot. Bonds3

About (3-methylphenyl) 2-oxochromene-6-sulfonate

(3-methylphenyl) 2-oxochromene-6-sulfonate (PubChem CID 13042915) has the molecular formula C16H12O5S and a molecular weight of 316.33 g/mol. Its IUPAC name is (3-methylphenyl) 2-oxochromene-6-sulfonate.

Molecular Properties

Compound Name(3-methylphenyl) 2-oxochromene-6-sulfonate
PubChem CID13042915
Molecular FormulaC16H12O5S
Molecular Weight316.33 g/mol
Exact Mass316.04
IUPAC Name(3-methylphenyl) 2-oxochromene-6-sulfonate
SMILESCc1cccc(OS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1
InChIInChI=1S/C16H12O5S/c1-11-3-2-4-13(9-11)21-22(18,19)14-6-7-15-12(10-14)5-8-16(17)20-15/h2-10H,1H3
InChIKeyHVZFKDVQFFKLLZ-UHFFFAOYSA-N
XLogP2.87
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylphenyl) 2-oxochromene-6-sulfonate
CID 55559003
(3-methylphenyl) 4-aminobenzenesulfonate
CID 86251881
6-(2-oxochromen-6-yl)sulfonylchromen-2-one
CID 15353044
N-methyl-2-oxochromene-6-sulfonamide
CID 43245047
(2-oxochromen-7-yl) 3-fluorobenzenesulfonate
CID 51168999
6-methylchromen-2-one;sulfuryl dichloride
CID 174587429
(2-oxochromen-7-yl) 4-ethylbenzenesulfonate
CID 29346389
4-methyl-N-(2-oxochromen-6-yl)benzenesulfonamide
CID 10425832
(2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate
CID 154368446
[(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate
CID 32955623
(2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate
CID 52567605
(2-oxochromen-7-yl) 2-chloro-4-methylbenzenesulfonate
CID 32674193

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-oxochromene-6-sulfonate?
The IUPAC name of (3-methylphenyl) 2-oxochromene-6-sulfonate (CID 13042915) is (3-methylphenyl) 2-oxochromene-6-sulfonate.
What is the SMILES notation for (3-methylphenyl) 2-oxochromene-6-sulfonate?
The canonical SMILES for (3-methylphenyl) 2-oxochromene-6-sulfonate is Cc1cccc(OS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1.
What is the InChIKey of (3-methylphenyl) 2-oxochromene-6-sulfonate?
The InChIKey is HVZFKDVQFFKLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5S/c1-11-3-2-4-13(9-11)21-22(18,19)14-6-7-15-12(10-14)5-8-16(17)20-15/h2-10H,1H3.
What are the key properties of (3-methylphenyl) 2-oxochromene-6-sulfonate?
(3-methylphenyl) 2-oxochromene-6-sulfonate has a molecular weight of 316.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2-oxochromene-6-sulfonate is sourced from PubChem (CID 13042915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).