1-benzylsulfonyl-4-(trifluoromethyl)benzene

C14H11F3O2S — CID 71665003

IUPAC1-benzylsulfonyl-4-(trifluoromethyl)benzene
SMILESO=S(=O)(Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3O2S/c15-14(16,17)12-6-8-13(9-7-12)20(18,19)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyBQLMONZWSKVDHU-UHFFFAOYSA-N
MW300.30 g/mol
LogP3.68
Rot. Bonds3

About 1-benzylsulfonyl-4-(trifluoromethyl)benzene

1-benzylsulfonyl-4-(trifluoromethyl)benzene (PubChem CID 71665003) has the molecular formula C14H11F3O2S and a molecular weight of 300.30 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-benzylsulfonyl-4-(trifluoromethyl)benzene
PubChem CID71665003
Molecular FormulaC14H11F3O2S
Molecular Weight300.30 g/mol
Exact Mass300.04
IUPAC Name1-benzylsulfonyl-4-(trifluoromethyl)benzene
SMILESO=S(=O)(Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3O2S/c15-14(16,17)12-6-8-13(9-7-12)20(18,19)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyBQLMONZWSKVDHU-UHFFFAOYSA-N
XLogP3.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-benzylsulfonyl-4-(trifluoromethyl)benzene (CID 71665003) is 1-benzylsulfonyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-benzylsulfonyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-benzylsulfonyl-4-(trifluoromethyl)benzene is O=S(=O)(Cc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-benzylsulfonyl-4-(trifluoromethyl)benzene?
The InChIKey is BQLMONZWSKVDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O2S/c15-14(16,17)12-6-8-13(9-7-12)20(18,19)10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 1-benzylsulfonyl-4-(trifluoromethyl)benzene?
1-benzylsulfonyl-4-(trifluoromethyl)benzene has a molecular weight of 300.30 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 71665003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).