1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene

C12H13ClF2O2S — CID 55189792

IUPAC1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccccc1CC(Cl)C1CC1)C(F)F
InChIInChI=1S/C12H13ClF2O2S/c13-10(8-5-6-8)7-9-3-1-2-4-11(9)18(16,17)12(14)15/h1-4,8,10,12H,5-7H2
InChIKeyNBOQXJRUAXZBAB-UHFFFAOYSA-N
MW294.75 g/mol
LogP3.24
Rot. Bonds5

About 1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene

1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene (PubChem CID 55189792) has the molecular formula C12H13ClF2O2S and a molecular weight of 294.75 g/mol. Its IUPAC name is 1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene
PubChem CID55189792
Molecular FormulaC12H13ClF2O2S
Molecular Weight294.75 g/mol
Exact Mass294.03
IUPAC Name1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccccc1CC(Cl)C1CC1)C(F)F
InChIInChI=1S/C12H13ClF2O2S/c13-10(8-5-6-8)7-9-3-1-2-4-11(9)18(16,17)12(14)15/h1-4,8,10,12H,5-7H2
InChIKeyNBOQXJRUAXZBAB-UHFFFAOYSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene?
The IUPAC name of 1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene (CID 55189792) is 1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene?
The canonical SMILES for 1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene is O=S(=O)(c1ccccc1CC(Cl)C1CC1)C(F)F.
What is the InChIKey of 1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene?
The InChIKey is NBOQXJRUAXZBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O2S/c13-10(8-5-6-8)7-9-3-1-2-4-11(9)18(16,17)12(14)15/h1-4,8,10,12H,5-7H2.
What are the key properties of 1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene?
1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene has a molecular weight of 294.75 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene is sourced from PubChem (CID 55189792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).