(2-oxochromen-4-yl) phenylmethanesulfonate

C16H12O5S — CID 138404222

IUPAC(2-oxochromen-4-yl) phenylmethanesulfonate
SMILESO=c1cc(OS(=O)(=O)Cc2ccccc2)c2ccccc2o1
InChIInChI=1S/C16H12O5S/c17-16-10-15(13-8-4-5-9-14(13)20-16)21-22(18,19)11-12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyXQBQIQVQFKZJTP-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.70
Rot. Bonds4

About (2-oxochromen-4-yl) phenylmethanesulfonate

(2-oxochromen-4-yl) phenylmethanesulfonate (PubChem CID 138404222) has the molecular formula C16H12O5S and a molecular weight of 316.33 g/mol. Its IUPAC name is (2-oxochromen-4-yl) phenylmethanesulfonate.

Molecular Properties

Compound Name(2-oxochromen-4-yl) phenylmethanesulfonate
PubChem CID138404222
Molecular FormulaC16H12O5S
Molecular Weight316.33 g/mol
Exact Mass316.04
IUPAC Name(2-oxochromen-4-yl) phenylmethanesulfonate
SMILESO=c1cc(OS(=O)(=O)Cc2ccccc2)c2ccccc2o1
InChIInChI=1S/C16H12O5S/c17-16-10-15(13-8-4-5-9-14(13)20-16)21-22(18,19)11-12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyXQBQIQVQFKZJTP-UHFFFAOYSA-N
XLogP2.70
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.70
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'}

Analyze (2-oxochromen-4-yl) phenylmethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluorosulfonyloxy-2-oxochromene
CID 121429839
(2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate
CID 141170580
[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate
CID 18625063
4-ethoxychromen-2-one
CID 688703
(2-oxochromen-4-yl) 2,2-dichloroacetate
CID 119090067
(2-oxochromen-4-yl) 2-bromoacetate
CID 71403305
4-[(E)-but-2-enoxy]chromen-2-one
CID 14904180
(2-oxochromen-4-yl) 4-phenylmethoxybenzoate
CID 3794106
[2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate
CID 87179322
(5-hydroxy-2-methylphenyl) phenylmethanesulfonate
CID 57038097
(2-nitrophenyl) phenylmethanesulfonate
CID 71444611
N-[2-(2-oxochromen-4-yl)oxyethyl]acetamide
CID 11311185

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-4-yl) phenylmethanesulfonate?
The IUPAC name of (2-oxochromen-4-yl) phenylmethanesulfonate (CID 138404222) is (2-oxochromen-4-yl) phenylmethanesulfonate.
What is the SMILES notation for (2-oxochromen-4-yl) phenylmethanesulfonate?
The canonical SMILES for (2-oxochromen-4-yl) phenylmethanesulfonate is O=c1cc(OS(=O)(=O)Cc2ccccc2)c2ccccc2o1.
What is the InChIKey of (2-oxochromen-4-yl) phenylmethanesulfonate?
The InChIKey is XQBQIQVQFKZJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5S/c17-16-10-15(13-8-4-5-9-14(13)20-16)21-22(18,19)11-12-6-2-1-3-7-12/h1-10H,11H2.
What are the key properties of (2-oxochromen-4-yl) phenylmethanesulfonate?
(2-oxochromen-4-yl) phenylmethanesulfonate has a molecular weight of 316.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-4-yl) phenylmethanesulfonate is sourced from PubChem (CID 138404222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).