6-tert-butyl-3-(4-fluorophenyl)sulfonyl-8-hydroxychromen-2-one

C19H17FO5S — CID 7246249

IUPAC6-tert-butyl-3-(4-fluorophenyl)sulfonyl-8-hydroxychromen-2-one
SMILESCC(C)(C)c1cc(O)c2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1
InChIInChI=1S/C19H17FO5S/c1-19(2,3)12-8-11-9-16(18(22)25-17(11)15(21)10-12)26(23,24)14-6-4-13(20)5-7-14/h4-10,21H,1-3H3
InChIKeyKSPRCGNIFHCVHR-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.77
Rot. Bonds2

About 6-tert-butyl-3-(4-fluorophenyl)sulfonyl-8-hydroxychromen-2-one

6-tert-butyl-3-(4-fluorophenyl)sulfonyl-8-hydroxychromen-2-one (PubChem CID 7246249) has the molecular formula C19H17FO5S and a molecular weight of 376.41 g/mol. Its IUPAC name is 6-tert-butyl-3-(4-fluorophenyl)sulfonyl-8-hydroxychromen-2-one.

Molecular Properties

Compound Name6-tert-butyl-3-(4-fluorophenyl)sulfonyl-8-hydroxychromen-2-one
PubChem CID7246249
Molecular FormulaC19H17FO5S
Molecular Weight376.41 g/mol
Exact Mass376.08
IUPAC Name6-tert-butyl-3-(4-fluorophenyl)sulfonyl-8-hydroxychromen-2-one
SMILESCC(C)(C)c1cc(O)c2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1
InChIInChI=1S/C19H17FO5S/c1-19(2,3)12-8-11-9-16(18(22)25-17(11)15(21)10-12)26(23,24)14-6-4-13(20)5-7-14/h4-10,21H,1-3H3
InChIKeyKSPRCGNIFHCVHR-UHFFFAOYSA-N
XLogP3.77
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(4-fluorophenyl)sulfonyl-8-hydroxychromen-2-one?
The IUPAC name of 6-tert-butyl-3-(4-fluorophenyl)sulfonyl-8-hydroxychromen-2-one (CID 7246249) is 6-tert-butyl-3-(4-fluorophenyl)sulfonyl-8-hydroxychromen-2-one.
What is the SMILES notation for 6-tert-butyl-3-(4-fluorophenyl)sulfonyl-8-hydroxychromen-2-one?
The canonical SMILES for 6-tert-butyl-3-(4-fluorophenyl)sulfonyl-8-hydroxychromen-2-one is CC(C)(C)c1cc(O)c2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1.
What is the InChIKey of 6-tert-butyl-3-(4-fluorophenyl)sulfonyl-8-hydroxychromen-2-one?
The InChIKey is KSPRCGNIFHCVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO5S/c1-19(2,3)12-8-11-9-16(18(22)25-17(11)15(21)10-12)26(23,24)14-6-4-13(20)5-7-14/h4-10,21H,1-3H3.
What are the key properties of 6-tert-butyl-3-(4-fluorophenyl)sulfonyl-8-hydroxychromen-2-one?
6-tert-butyl-3-(4-fluorophenyl)sulfonyl-8-hydroxychromen-2-one has a molecular weight of 376.41 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(4-fluorophenyl)sulfonyl-8-hydroxychromen-2-one is sourced from PubChem (CID 7246249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).