methyl 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylate

C17H11FO6S — CID 7184745

IUPACmethyl 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1
InChIInChI=1S/C17H11FO6S/c1-23-16(19)10-2-7-14-11(8-10)9-15(17(20)24-14)25(21,22)13-5-3-12(18)4-6-13/h2-9H,1H3
InChIKeyDZKCMSMCFLEPRN-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.55
Rot. Bonds3

About methyl 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylate

methyl 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylate (PubChem CID 7184745) has the molecular formula C17H11FO6S and a molecular weight of 362.33 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylate
PubChem CID7184745
Molecular FormulaC17H11FO6S
Molecular Weight362.33 g/mol
Exact Mass362.03
IUPAC Namemethyl 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1
InChIInChI=1S/C17H11FO6S/c1-23-16(19)10-2-7-14-11(8-10)9-15(17(20)24-14)25(21,22)13-5-3-12(18)4-6-13/h2-9H,1H3
InChIKeyDZKCMSMCFLEPRN-UHFFFAOYSA-N
XLogP2.55
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylate (CID 7184745) is methyl 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylate is COC(=O)c1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1.
What is the InChIKey of methyl 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylate?
The InChIKey is DZKCMSMCFLEPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FO6S/c1-23-16(19)10-2-7-14-11(8-10)9-15(17(20)24-14)25(21,22)13-5-3-12(18)4-6-13/h2-9H,1H3.
What are the key properties of methyl 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylate?
methyl 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylate has a molecular weight of 362.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxylate is sourced from PubChem (CID 7184745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).