1-butylsulfonyl-2-(trifluoromethyl)benzene

C11H13F3O2S — CID 137474022

IUPAC1-butylsulfonyl-2-(trifluoromethyl)benzene
SMILESCCCCS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H13F3O2S/c1-2-3-8-17(15,16)10-7-5-4-6-9(10)11(12,13)14/h4-7H,2-3,8H2,1H3
InChIKeyVWXIJCBBLBXRJJ-UHFFFAOYSA-N
MW266.28 g/mol
LogP3.28
Rot. Bonds4

About 1-butylsulfonyl-2-(trifluoromethyl)benzene

1-butylsulfonyl-2-(trifluoromethyl)benzene (PubChem CID 137474022) has the molecular formula C11H13F3O2S and a molecular weight of 266.28 g/mol. Its IUPAC name is 1-butylsulfonyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-butylsulfonyl-2-(trifluoromethyl)benzene
PubChem CID137474022
Molecular FormulaC11H13F3O2S
Molecular Weight266.28 g/mol
Exact Mass266.06
IUPAC Name1-butylsulfonyl-2-(trifluoromethyl)benzene
SMILESCCCCS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H13F3O2S/c1-2-3-8-17(15,16)10-7-5-4-6-9(10)11(12,13)14/h4-7H,2-3,8H2,1H3
InChIKeyVWXIJCBBLBXRJJ-UHFFFAOYSA-N
XLogP3.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(trifluoromethyl)phenyl]sulfonylpropan-1-amine
CID 69095866
ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 106584509
N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine
CID 106584745
3-decylsulfonyl-4-(trifluoromethyl)benzonitrile
CID 54512075
1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene
CID 159116959
1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 106584559
1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene
CID 106584563
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide
CID 80669345
N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpentan-2-amine
CID 106584775
2-butylsulfonylbenzohydrazide
CID 23293458
N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid
CID 175841862

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-butylsulfonyl-2-(trifluoromethyl)benzene (CID 137474022) is 1-butylsulfonyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-butylsulfonyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-butylsulfonyl-2-(trifluoromethyl)benzene is CCCCS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-butylsulfonyl-2-(trifluoromethyl)benzene?
The InChIKey is VWXIJCBBLBXRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2S/c1-2-3-8-17(15,16)10-7-5-4-6-9(10)11(12,13)14/h4-7H,2-3,8H2,1H3.
What are the key properties of 1-butylsulfonyl-2-(trifluoromethyl)benzene?
1-butylsulfonyl-2-(trifluoromethyl)benzene has a molecular weight of 266.28 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 137474022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).