2-chloro-1-(4-methoxyphenyl)sulfanyl-4-(trifluoromethyl)benzene

C14H10ClF3OS — CID 22761246

IUPAC2-chloro-1-(4-methoxyphenyl)sulfanyl-4-(trifluoromethyl)benzene
SMILESCOc1ccc(Sc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C14H10ClF3OS/c1-19-10-3-5-11(6-4-10)20-13-7-2-9(8-12(13)15)14(16,17)18/h2-8H,1H3
InChIKeyABENHNKOERRRBR-UHFFFAOYSA-N
MW318.75 g/mol
LogP5.52
Rot. Bonds3

About 2-chloro-1-(4-methoxyphenyl)sulfanyl-4-(trifluoromethyl)benzene

2-chloro-1-(4-methoxyphenyl)sulfanyl-4-(trifluoromethyl)benzene (PubChem CID 22761246) has the molecular formula C14H10ClF3OS and a molecular weight of 318.75 g/mol. Its IUPAC name is 2-chloro-1-(4-methoxyphenyl)sulfanyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-(4-methoxyphenyl)sulfanyl-4-(trifluoromethyl)benzene
PubChem CID22761246
Molecular FormulaC14H10ClF3OS
Molecular Weight318.75 g/mol
Exact Mass318.01
IUPAC Name2-chloro-1-(4-methoxyphenyl)sulfanyl-4-(trifluoromethyl)benzene
SMILESCOc1ccc(Sc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C14H10ClF3OS/c1-19-10-3-5-11(6-4-10)20-13-7-2-9(8-12(13)15)14(16,17)18/h2-8H,1H3
InChIKeyABENHNKOERRRBR-UHFFFAOYSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.75
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-methoxyphenyl)sulfanyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-(4-methoxyphenyl)sulfanyl-4-(trifluoromethyl)benzene (CID 22761246) is 2-chloro-1-(4-methoxyphenyl)sulfanyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-(4-methoxyphenyl)sulfanyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-(4-methoxyphenyl)sulfanyl-4-(trifluoromethyl)benzene is COc1ccc(Sc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 2-chloro-1-(4-methoxyphenyl)sulfanyl-4-(trifluoromethyl)benzene?
The InChIKey is ABENHNKOERRRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3OS/c1-19-10-3-5-11(6-4-10)20-13-7-2-9(8-12(13)15)14(16,17)18/h2-8H,1H3.
What are the key properties of 2-chloro-1-(4-methoxyphenyl)sulfanyl-4-(trifluoromethyl)benzene?
2-chloro-1-(4-methoxyphenyl)sulfanyl-4-(trifluoromethyl)benzene has a molecular weight of 318.75 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-methoxyphenyl)sulfanyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 22761246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).