1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene

C11H13ClF2O4S2 — CID 66137230

IUPAC1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene
SMILESCC(CCCl)S(=O)(=O)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H13ClF2O4S2/c1-8(6-7-12)19(15,16)9-4-2-3-5-10(9)20(17,18)11(13)14/h2-5,8,11H,6-7H2,1H3
InChIKeyCLKZBMOJKPXLQH-UHFFFAOYSA-N
MW346.80 g/mol
LogP2.47
Rot. Bonds6

About 1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene

1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene (PubChem CID 66137230) has the molecular formula C11H13ClF2O4S2 and a molecular weight of 346.80 g/mol. Its IUPAC name is 1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene
PubChem CID66137230
Molecular FormulaC11H13ClF2O4S2
Molecular Weight346.80 g/mol
Exact Mass345.99
IUPAC Name1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene
SMILESCC(CCCl)S(=O)(=O)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H13ClF2O4S2/c1-8(6-7-12)19(15,16)9-4-2-3-5-10(9)20(17,18)11(13)14/h2-5,8,11H,6-7H2,1H3
InChIKeyCLKZBMOJKPXLQH-UHFFFAOYSA-N
XLogP2.47
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethylsulfonyl)benzene
CID 66135889
N-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline
CID 63388745
N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline
CID 65027513
3-[2-(difluoromethylsulfonyl)phenyl]butan-2-amine
CID 63198213
1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene
CID 63205183
2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene
CID 113325995
N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline
CID 63392463
2-[2-(difluoromethylsulfonyl)phenyl]pentan-3-ol
CID 63562518
1-[2-(difluoromethylsulfonyl)phenyl]-N-methylpropan-2-amine
CID 55219614
1-(difluoromethylsulfonyl)-2-ethenylsulfonylbenzene
CID 43455420
2-(chloromethyl)-4-[2-(difluoromethylsulfonyl)phenyl]-6-methylmorpholine
CID 102937034
N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline
CID 113497856

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene?
The IUPAC name of 1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene (CID 66137230) is 1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene?
The canonical SMILES for 1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene is CC(CCCl)S(=O)(=O)c1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene?
The InChIKey is CLKZBMOJKPXLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2O4S2/c1-8(6-7-12)19(15,16)9-4-2-3-5-10(9)20(17,18)11(13)14/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene?
1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene has a molecular weight of 346.80 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene is sourced from PubChem (CID 66137230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).