4-(2,5-difluoro-3-naphthalen-2-ylsulfanylphenyl)oxan-4-ol

C21H18F2O2S — CID 19764829

IUPAC4-(2,5-difluoro-3-naphthalen-2-ylsulfanylphenyl)oxan-4-ol
SMILESOC1(c2cc(F)cc(Sc3ccc4ccccc4c3)c2F)CCOCC1
InChIInChI=1S/C21H18F2O2S/c22-16-12-18(21(24)7-9-25-10-8-21)20(23)19(13-16)26-17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13,24H,7-10H2
InChIKeyNRMUTILXQMIAII-UHFFFAOYSA-N
MW372.44 g/mol
LogP5.27
Rot. Bonds3

About 4-(2,5-difluoro-3-naphthalen-2-ylsulfanylphenyl)oxan-4-ol

4-(2,5-difluoro-3-naphthalen-2-ylsulfanylphenyl)oxan-4-ol (PubChem CID 19764829) has the molecular formula C21H18F2O2S and a molecular weight of 372.44 g/mol. Its IUPAC name is 4-(2,5-difluoro-3-naphthalen-2-ylsulfanylphenyl)oxan-4-ol.

Molecular Properties

Compound Name4-(2,5-difluoro-3-naphthalen-2-ylsulfanylphenyl)oxan-4-ol
PubChem CID19764829
Molecular FormulaC21H18F2O2S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Name4-(2,5-difluoro-3-naphthalen-2-ylsulfanylphenyl)oxan-4-ol
SMILESOC1(c2cc(F)cc(Sc3ccc4ccccc4c3)c2F)CCOCC1
InChIInChI=1S/C21H18F2O2S/c22-16-12-18(21(24)7-9-25-10-8-21)20(23)19(13-16)26-17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13,24H,7-10H2
InChIKeyNRMUTILXQMIAII-UHFFFAOYSA-N
XLogP5.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluoro-3-naphthalen-2-ylsulfanylphenyl)oxan-4-ol?
The IUPAC name of 4-(2,5-difluoro-3-naphthalen-2-ylsulfanylphenyl)oxan-4-ol (CID 19764829) is 4-(2,5-difluoro-3-naphthalen-2-ylsulfanylphenyl)oxan-4-ol.
What is the SMILES notation for 4-(2,5-difluoro-3-naphthalen-2-ylsulfanylphenyl)oxan-4-ol?
The canonical SMILES for 4-(2,5-difluoro-3-naphthalen-2-ylsulfanylphenyl)oxan-4-ol is OC1(c2cc(F)cc(Sc3ccc4ccccc4c3)c2F)CCOCC1.
What is the InChIKey of 4-(2,5-difluoro-3-naphthalen-2-ylsulfanylphenyl)oxan-4-ol?
The InChIKey is NRMUTILXQMIAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O2S/c22-16-12-18(21(24)7-9-25-10-8-21)20(23)19(13-16)26-17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13,24H,7-10H2.
What are the key properties of 4-(2,5-difluoro-3-naphthalen-2-ylsulfanylphenyl)oxan-4-ol?
4-(2,5-difluoro-3-naphthalen-2-ylsulfanylphenyl)oxan-4-ol has a molecular weight of 372.44 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluoro-3-naphthalen-2-ylsulfanylphenyl)oxan-4-ol is sourced from PubChem (CID 19764829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).