(2-oxochromen-7-yl) 4-ethylbenzenesulfonate

C17H14O5S — CID 29346389

IUPAC(2-oxochromen-7-yl) 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)Oc2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C17H14O5S/c1-2-12-3-8-15(9-4-12)23(19,20)22-14-7-5-13-6-10-17(18)21-16(13)11-14/h3-11H,2H2,1H3
InChIKeySTQWHPQUGRVXQJ-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.12
Rot. Bonds4

About (2-oxochromen-7-yl) 4-ethylbenzenesulfonate

(2-oxochromen-7-yl) 4-ethylbenzenesulfonate (PubChem CID 29346389) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 4-ethylbenzenesulfonate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 4-ethylbenzenesulfonate
PubChem CID29346389
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name(2-oxochromen-7-yl) 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)Oc2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C17H14O5S/c1-2-12-3-8-15(9-4-12)23(19,20)22-14-7-5-13-6-10-17(18)21-16(13)11-14/h3-11H,2H2,1H3
InChIKeySTQWHPQUGRVXQJ-UHFFFAOYSA-N
XLogP3.12
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.12
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

(2-oxochromen-7-yl) 3-fluorobenzenesulfonate
CID 51168999
potassium (2-oxochromen-7-yl) sulfate
CID 46781774
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate
CID 110504473
(2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate
CID 154368446
(4-tert-butylphenyl) 2-oxochromene-6-sulfonate
CID 55559003
(2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
CID 32938367
(2-oxochromen-7-yl) 2-chloro-4-methylbenzenesulfonate
CID 32674193
(2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate
CID 52567605
(2S)-N-(4-ethylphenyl)-2-(2-oxochromen-7-yl)oxypropanamide
CID 7290663
7-[(4-methoxyphenyl)methoxy]chromen-2-one
CID 2906140
(3-methylphenyl) 2-oxochromene-6-sulfonate
CID 13042915
(2-oxochromen-7-yl) 2-phenylbenzenesulfonate
CID 52565426

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 4-ethylbenzenesulfonate?
The IUPAC name of (2-oxochromen-7-yl) 4-ethylbenzenesulfonate (CID 29346389) is (2-oxochromen-7-yl) 4-ethylbenzenesulfonate.
What is the SMILES notation for (2-oxochromen-7-yl) 4-ethylbenzenesulfonate?
The canonical SMILES for (2-oxochromen-7-yl) 4-ethylbenzenesulfonate is CCc1ccc(S(=O)(=O)Oc2ccc3ccc(=O)oc3c2)cc1.
What is the InChIKey of (2-oxochromen-7-yl) 4-ethylbenzenesulfonate?
The InChIKey is STQWHPQUGRVXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S/c1-2-12-3-8-15(9-4-12)23(19,20)22-14-7-5-13-6-10-17(18)21-16(13)11-14/h3-11H,2H2,1H3.
What are the key properties of (2-oxochromen-7-yl) 4-ethylbenzenesulfonate?
(2-oxochromen-7-yl) 4-ethylbenzenesulfonate has a molecular weight of 330.36 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 4-ethylbenzenesulfonate is sourced from PubChem (CID 29346389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).