1-cyclopropyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfinylbenzene

C18H17F3OS — CID 143136923

IUPAC1-cyclopropyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfinylbenzene
SMILESCC(c1ccc(S(=O)c2ccccc2C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C18H17F3OS/c1-12(18(19,20)21)13-8-10-15(11-9-13)23(22)17-5-3-2-4-16(17)14-6-7-14/h2-5,8-12,14H,6-7H2,1H3
InChIKeyGWXUMCFKFUXPGY-UHFFFAOYSA-N
MW338.39 g/mol
LogP5.40
Rot. Bonds4

About 1-cyclopropyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfinylbenzene

1-cyclopropyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfinylbenzene (PubChem CID 143136923) has the molecular formula C18H17F3OS and a molecular weight of 338.39 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfinylbenzene.

Molecular Properties

Compound Name1-cyclopropyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfinylbenzene
PubChem CID143136923
Molecular FormulaC18H17F3OS
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name1-cyclopropyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfinylbenzene
SMILESCC(c1ccc(S(=O)c2ccccc2C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C18H17F3OS/c1-12(18(19,20)21)13-8-10-15(11-9-13)23(22)17-5-3-2-4-16(17)14-6-7-14/h2-5,8-12,14H,6-7H2,1H3
InChIKeyGWXUMCFKFUXPGY-UHFFFAOYSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.39
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfinylbenzene?
The IUPAC name of 1-cyclopropyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfinylbenzene (CID 143136923) is 1-cyclopropyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfinylbenzene.
What is the SMILES notation for 1-cyclopropyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfinylbenzene?
The canonical SMILES for 1-cyclopropyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfinylbenzene is CC(c1ccc(S(=O)c2ccccc2C2CC2)cc1)C(F)(F)F.
What is the InChIKey of 1-cyclopropyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfinylbenzene?
The InChIKey is GWXUMCFKFUXPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3OS/c1-12(18(19,20)21)13-8-10-15(11-9-13)23(22)17-5-3-2-4-16(17)14-6-7-14/h2-5,8-12,14H,6-7H2,1H3.
What are the key properties of 1-cyclopropyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfinylbenzene?
1-cyclopropyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfinylbenzene has a molecular weight of 338.39 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]sulfinylbenzene is sourced from PubChem (CID 143136923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).