3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan

C19H18F2O3S2 — CID 140988975

IUPAC3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan
SMILESCC1(C)OCC(Sc2cc(F)cc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H18F2O3S2/c1-19(2)18(12-4-6-16(7-5-12)26(3,22)23)17(11-24-19)25-15-9-13(20)8-14(21)10-15/h4-10H,11H2,1-3H3
InChIKeyHZBVQJLJOCCYSI-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.68
Rot. Bonds4

About 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan

3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan (PubChem CID 140988975) has the molecular formula C19H18F2O3S2 and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan
PubChem CID140988975
Molecular FormulaC19H18F2O3S2
Molecular Weight396.48 g/mol
Exact Mass396.07
IUPAC Name3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan
SMILESCC1(C)OCC(Sc2cc(F)cc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H18F2O3S2/c1-19(2)18(12-4-6-16(7-5-12)26(3,22)23)17(11-24-19)25-15-9-13(20)8-14(21)10-15/h4-10H,11H2,1-3H3
InChIKeyHZBVQJLJOCCYSI-UHFFFAOYSA-N
XLogP4.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-phenylsulfanyl-5H-furan-2-one
CID 10199429
US9771320, Example 48
CID 118220774
US9771320, Example 49
CID 118220789
US9771320, Example 6
CID 118220811
1-Methoxymethyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10405126
US9771320, Example 18
CID 118212163
US9771320, Example 3
CID 118212172
US9771320, Example 73
CID 118220699
US9771320, Example 126
CID 118220702
US9771320, Example 50
CID 118220747
US9771320, Example 11
CID 118220813
US9771320, Example 77
CID 118220887

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan?
The IUPAC name of 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan (CID 140988975) is 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan.
What is the SMILES notation for 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan?
The canonical SMILES for 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan is CC1(C)OCC(Sc2cc(F)cc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan?
The InChIKey is HZBVQJLJOCCYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O3S2/c1-19(2)18(12-4-6-16(7-5-12)26(3,22)23)17(11-24-19)25-15-9-13(20)8-14(21)10-15/h4-10H,11H2,1-3H3.
What are the key properties of 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan?
3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan has a molecular weight of 396.48 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)sulfanyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan is sourced from PubChem (CID 140988975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).