(2-oxochromen-3-yl) 4-methylbenzenesulfonate

C16H12O5S — CID 88654841

IUPAC(2-oxochromen-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C16H12O5S/c1-11-6-8-13(9-7-11)22(18,19)21-15-10-12-4-2-3-5-14(12)20-16(15)17/h2-10H,1H3
InChIKeySMLLDOZDGMMIGS-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.87
Rot. Bonds3

About (2-oxochromen-3-yl) 4-methylbenzenesulfonate

(2-oxochromen-3-yl) 4-methylbenzenesulfonate (PubChem CID 88654841) has the molecular formula C16H12O5S and a molecular weight of 316.33 g/mol. Its IUPAC name is (2-oxochromen-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-oxochromen-3-yl) 4-methylbenzenesulfonate
PubChem CID88654841
Molecular FormulaC16H12O5S
Molecular Weight316.33 g/mol
Exact Mass316.04
IUPAC Name(2-oxochromen-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C16H12O5S/c1-11-6-8-13(9-7-11)22(18,19)21-15-10-12-4-2-3-5-14(12)20-16(15)17/h2-10H,1H3
InChIKeySMLLDOZDGMMIGS-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

N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-oxochromene-3-carboxamide
CID 19212556
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
carbonic acid;(2-oxochromen-3-yl) acetate
CID 87637684
3-[10-(2-oxochromen-3-yl)oxydecoxy]chromen-2-one
CID 146169932
3-(3-methylphenyl)sulfonylchromen-2-one
CID 12701708
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate
CID 135265484
[3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate
CID 54772144
[2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate
CID 87729422
ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate
CID 19692169
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717
bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate
CID 71945472

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-oxochromen-3-yl) 4-methylbenzenesulfonate (CID 88654841) is (2-oxochromen-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-oxochromen-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-oxochromen-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc3ccccc3oc2=O)cc1.
What is the InChIKey of (2-oxochromen-3-yl) 4-methylbenzenesulfonate?
The InChIKey is SMLLDOZDGMMIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5S/c1-11-6-8-13(9-7-11)22(18,19)21-15-10-12-4-2-3-5-14(12)20-16(15)17/h2-10H,1H3.
What are the key properties of (2-oxochromen-3-yl) 4-methylbenzenesulfonate?
(2-oxochromen-3-yl) 4-methylbenzenesulfonate 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 (2-oxochromen-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 88654841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).