1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene

C14H11F3OS — CID 134935462

IUPAC1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene
SMILESCc1cccc(S(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H11F3OS/c1-10-3-2-4-13(9-10)19(18)12-7-5-11(6-8-12)14(15,16)17/h2-9H,1H3
InChIKeyJBQIFRCVOIQGBW-UHFFFAOYSA-N
MW284.30 g/mol
LogP4.18
Rot. Bonds2

About 1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene

1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene (PubChem CID 134935462) has the molecular formula C14H11F3OS and a molecular weight of 284.30 g/mol. Its IUPAC name is 1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene.

Molecular Properties

Compound Name1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene
PubChem CID134935462
Molecular FormulaC14H11F3OS
Molecular Weight284.30 g/mol
Exact Mass284.05
IUPAC Name1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene
SMILESCc1cccc(S(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H11F3OS/c1-10-3-2-4-13(9-10)19(18)12-7-5-11(6-8-12)14(15,16)17/h2-9H,1H3
InChIKeyJBQIFRCVOIQGBW-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene?
The IUPAC name of 1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene (CID 134935462) is 1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene.
What is the SMILES notation for 1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene?
The canonical SMILES for 1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene is Cc1cccc(S(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene?
The InChIKey is JBQIFRCVOIQGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3OS/c1-10-3-2-4-13(9-10)19(18)12-7-5-11(6-8-12)14(15,16)17/h2-9H,1H3.
What are the key properties of 1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene?
1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene has a molecular weight of 284.30 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene is sourced from PubChem (CID 134935462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).