(2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate

C14H11NO6S — CID 32938367

IUPAC(2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
SMILESCc1noc(C)c1S(=O)(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C14H11NO6S/c1-8-14(9(2)20-15-8)22(17,18)21-11-5-3-10-4-6-13(16)19-12(10)7-11/h3-7H,1-2H3
InChIKeyIAIZIZWJSFHPQI-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.17
Rot. Bonds3

About (2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate

(2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate (PubChem CID 32938367) has the molecular formula C14H11NO6S and a molecular weight of 321.31 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
PubChem CID32938367
Molecular FormulaC14H11NO6S
Molecular Weight321.31 g/mol
Exact Mass321.03
IUPAC Name(2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
SMILESCc1noc(C)c1S(=O)(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C14H11NO6S/c1-8-14(9(2)20-15-8)22(17,18)21-11-5-3-10-4-6-13(16)19-12(10)7-11/h3-7H,1-2H3
InChIKeyIAIZIZWJSFHPQI-UHFFFAOYSA-N
XLogP2.17
TPSA99.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2-oxochromen-7-yl) 2-chloro-4-methylbenzenesulfonate
CID 32674193
(2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate
CID 52567605
potassium (2-oxochromen-7-yl) sulfate
CID 46781774
(2-oxochromen-7-yl) 4-ethylbenzenesulfonate
CID 29346389
(2-oxochromen-7-yl) 3-fluorobenzenesulfonate
CID 51168999
(2-oxochromen-7-yl) 2-phenylbenzenesulfonate
CID 52565426
(2-oxochromen-7-yl) 2-cyanobenzenesulfonate
CID 30326153
(2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
CID 26946427
7-[2-(3,4-dimethylphenoxy)ethoxy]chromen-2-one
CID 2384022
7-prop-1-ynoxychromen-2-one
CID 125495534
7-ethynoxychromen-2-one
CID 167427809
(4-tert-butylphenyl) 2-oxochromene-6-sulfonate
CID 55559003

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate?
The IUPAC name of (2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate (CID 32938367) is (2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate.
What is the SMILES notation for (2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate?
The canonical SMILES for (2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate is Cc1noc(C)c1S(=O)(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate?
The InChIKey is IAIZIZWJSFHPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6S/c1-8-14(9(2)20-15-8)22(17,18)21-11-5-3-10-4-6-13(16)19-12(10)7-11/h3-7H,1-2H3.
What are the key properties of (2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate?
(2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate has a molecular weight of 321.31 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate is sourced from PubChem (CID 32938367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).