1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene

C18H19F3O3S2 — CID 67811281

IUPAC1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene
SMILESCc1ccc(S(=O)CC(CS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C18H19F3O3S2/c1-13-3-7-16(8-4-13)25(22)11-15(18(19,20)21)12-26(23,24)17-9-5-14(2)6-10-17/h3-10,15H,11-12H2,1-2H3
InChIKeyJCYXTOMTHAEMHK-UHFFFAOYSA-N
MW404.48 g/mol
LogP4.06
Rot. Bonds6

About 1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene

1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene (PubChem CID 67811281) has the molecular formula C18H19F3O3S2 and a molecular weight of 404.48 g/mol. Its IUPAC name is 1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene.

Molecular Properties

Compound Name1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene
PubChem CID67811281
Molecular FormulaC18H19F3O3S2
Molecular Weight404.48 g/mol
Exact Mass404.07
IUPAC Name1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene
SMILESCc1ccc(S(=O)CC(CS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C18H19F3O3S2/c1-13-3-7-16(8-4-13)25(22)11-15(18(19,20)21)12-26(23,24)17-9-5-14(2)6-10-17/h3-10,15H,11-12H2,1-2H3
InChIKeyJCYXTOMTHAEMHK-UHFFFAOYSA-N
XLogP4.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene?
The IUPAC name of 1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene (CID 67811281) is 1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene.
What is the SMILES notation for 1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene?
The canonical SMILES for 1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene is Cc1ccc(S(=O)CC(CS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene?
The InChIKey is JCYXTOMTHAEMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O3S2/c1-13-3-7-16(8-4-13)25(22)11-15(18(19,20)21)12-26(23,24)17-9-5-14(2)6-10-17/h3-10,15H,11-12H2,1-2H3.
What are the key properties of 1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene?
1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene has a molecular weight of 404.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfinylbenzene is sourced from PubChem (CID 67811281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).