1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene

C9H8ClF3O2S — CID 140553640

IUPAC1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene
SMILESCC(Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H8ClF3O2S/c1-6(10)16(14,15)8-4-2-3-7(5-8)9(11,12)13/h2-6H,1H3
InChIKeyCRKABEWKBUSNBQ-UHFFFAOYSA-N
MW272.68 g/mol
LogP3.06
Rot. Bonds2

About 1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene

1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene (PubChem CID 140553640) has the molecular formula C9H8ClF3O2S and a molecular weight of 272.68 g/mol. Its IUPAC name is 1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene
PubChem CID140553640
Molecular FormulaC9H8ClF3O2S
Molecular Weight272.68 g/mol
Exact Mass271.99
IUPAC Name1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene
SMILESCC(Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H8ClF3O2S/c1-6(10)16(14,15)8-4-2-3-7(5-8)9(11,12)13/h2-6H,1H3
InChIKeyCRKABEWKBUSNBQ-UHFFFAOYSA-N
XLogP3.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid
CID 43351604
1-chloro-3-(1-chloroethylsulfonyl)benzene
CID 173357719
potassium [3-(trifluoromethyl)phenyl]sulfonylazanide
CID 131721326
CID 70262336
CID 70262336
ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate
CID 64662891
N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 18286971
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
2,2-difluoro-2-(3-propan-2-ylsulfonylphenyl)ethanamine
CID 105425671
2,2-difluoro-2-(3-propan-2-ylsulfonylphenyl)ethanol
CID 105425792
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 61124235
methanidyl-[3-(trifluoromethyl)phenyl]sulfonylazanium
CID 59280550
1-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 23548404

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene (CID 140553640) is 1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene is CC(Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene?
The InChIKey is CRKABEWKBUSNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O2S/c1-6(10)16(14,15)8-4-2-3-7(5-8)9(11,12)13/h2-6H,1H3.
What are the key properties of 1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene?
1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene has a molecular weight of 272.68 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 140553640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).