1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene

C12H15ClF2O2S — CID 63205183

IUPAC1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene
SMILESCCC(c1ccccc1S(=O)(=O)C(F)F)C(C)Cl
InChIInChI=1S/C12H15ClF2O2S/c1-3-9(8(2)13)10-6-4-5-7-11(10)18(16,17)12(14)15/h4-9,12H,3H2,1-2H3
InChIKeyNSUGMONDALRVIU-UHFFFAOYSA-N
MW296.77 g/mol
LogP3.80
Rot. Bonds5

About 1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene

1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene (PubChem CID 63205183) has the molecular formula C12H15ClF2O2S and a molecular weight of 296.77 g/mol. Its IUPAC name is 1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene
PubChem CID63205183
Molecular FormulaC12H15ClF2O2S
Molecular Weight296.77 g/mol
Exact Mass296.04
IUPAC Name1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene
SMILESCCC(c1ccccc1S(=O)(=O)C(F)F)C(C)Cl
InChIInChI=1S/C12H15ClF2O2S/c1-3-9(8(2)13)10-6-4-5-7-11(10)18(16,17)12(14)15/h4-9,12H,3H2,1-2H3
InChIKeyNSUGMONDALRVIU-UHFFFAOYSA-N
XLogP3.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.80
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

2-[2-(difluoromethylsulfonyl)phenyl]pentan-3-ol
CID 63562518
3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine
CID 63199560
3-[2-(difluoromethylsulfonyl)phenyl]butan-2-amine
CID 63198213
2-(2-bromopentan-3-yl)benzenesulfonamide
CID 63203612
1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene
CID 66137230
3-(2-methylsulfonylphenyl)pentan-2-ol
CID 63201177
N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline
CID 113497856
N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline
CID 63392463
1-(2-chloropentan-3-yl)-2-ethenylbenzene
CID 139903375
2-(3-chloropentan-2-yl)benzenesulfonamide
CID 63562150
2-(2-aminopentan-3-yl)-N-ethylbenzenesulfonamide
CID 63200269
1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene
CID 55220091

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene?
The IUPAC name of 1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene (CID 63205183) is 1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene?
The canonical SMILES for 1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene is CCC(c1ccccc1S(=O)(=O)C(F)F)C(C)Cl.
What is the InChIKey of 1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene?
The InChIKey is NSUGMONDALRVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2O2S/c1-3-9(8(2)13)10-6-4-5-7-11(10)18(16,17)12(14)15/h4-9,12H,3H2,1-2H3.
What are the key properties of 1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene?
1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene has a molecular weight of 296.77 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene is sourced from PubChem (CID 63205183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).