7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one

C24H12F8O4S — CID 19426930

IUPAC7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one
SMILESO=c1cc(-c2ccc(F)cc2)c2ccc(S(=O)c3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1
InChIInChI=1S/C24H12F8O4S/c25-14-3-1-12(2-4-14)19-11-21(33)36-20-10-16(5-6-18(19)20)37(35)17-8-13(7-15(26)9-17)22(34,23(27,28)29)24(30,31)32/h1-11,34H
InChIKeyQYSMRCCEUTXNHK-UHFFFAOYSA-N
MW548.41 g/mol
LogP6.22
Rot. Bonds4

About 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one

7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one (PubChem CID 19426930) has the molecular formula C24H12F8O4S and a molecular weight of 548.41 g/mol. Its IUPAC name is 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one.

Molecular Properties

Compound Name7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one
PubChem CID19426930
Molecular FormulaC24H12F8O4S
Molecular Weight548.41 g/mol
Exact Mass548.03
IUPAC Name7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one
SMILESO=c1cc(-c2ccc(F)cc2)c2ccc(S(=O)c3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1
InChIInChI=1S/C24H12F8O4S/c25-14-3-1-12(2-4-14)19-11-21(33)36-20-10-16(5-6-18(19)20)37(35)17-8-13(7-15(26)9-17)22(34,23(27,28)29)24(30,31)32/h1-11,34H
InChIKeyQYSMRCCEUTXNHK-UHFFFAOYSA-N
XLogP6.22
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.41
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one?
The IUPAC name of 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one (CID 19426930) is 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one.
What is the SMILES notation for 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one?
The canonical SMILES for 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one is O=c1cc(-c2ccc(F)cc2)c2ccc(S(=O)c3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1.
What is the InChIKey of 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one?
The InChIKey is QYSMRCCEUTXNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F8O4S/c25-14-3-1-12(2-4-14)19-11-21(33)36-20-10-16(5-6-18(19)20)37(35)17-8-13(7-15(26)9-17)22(34,23(27,28)29)24(30,31)32/h1-11,34H.
What are the key properties of 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one?
7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one has a molecular weight of 548.41 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinyl-4-(4-fluorophenyl)chromen-2-one is sourced from PubChem (CID 19426930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).