2,2-dichloro-1-cyclopropyl-2-ethylsulfonylethanol

C7H12Cl2O3S — CID 102550216

IUPAC2,2-dichloro-1-cyclopropyl-2-ethylsulfonylethanol
SMILESCCS(=O)(=O)C(Cl)(Cl)C(O)C1CC1
InChIInChI=1S/C7H12Cl2O3S/c1-2-13(11,12)7(8,9)6(10)5-3-4-5/h5-6,10H,2-4H2,1H3
InChIKeyVIHATSDOBVNMHW-UHFFFAOYSA-N
MW247.14 g/mol
LogP1.32
Rot. Bonds4

About 2,2-dichloro-1-cyclopropyl-2-ethylsulfonylethanol

2,2-dichloro-1-cyclopropyl-2-ethylsulfonylethanol (PubChem CID 102550216) has the molecular formula C7H12Cl2O3S and a molecular weight of 247.14 g/mol. Its IUPAC name is 2,2-dichloro-1-cyclopropyl-2-ethylsulfonylethanol.

Molecular Properties

Compound Name2,2-dichloro-1-cyclopropyl-2-ethylsulfonylethanol
PubChem CID102550216
Molecular FormulaC7H12Cl2O3S
Molecular Weight247.14 g/mol
Exact Mass245.99
IUPAC Name2,2-dichloro-1-cyclopropyl-2-ethylsulfonylethanol
SMILESCCS(=O)(=O)C(Cl)(Cl)C(O)C1CC1
InChIInChI=1S/C7H12Cl2O3S/c1-2-13(11,12)7(8,9)6(10)5-3-4-5/h5-6,10H,2-4H2,1H3
InChIKeyVIHATSDOBVNMHW-UHFFFAOYSA-N
XLogP1.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2-dichloro-1-cyclopropyl-2-ethylsulfonylethanol?
The IUPAC name of 2,2-dichloro-1-cyclopropyl-2-ethylsulfonylethanol (CID 102550216) is 2,2-dichloro-1-cyclopropyl-2-ethylsulfonylethanol.
What is the SMILES notation for 2,2-dichloro-1-cyclopropyl-2-ethylsulfonylethanol?
The canonical SMILES for 2,2-dichloro-1-cyclopropyl-2-ethylsulfonylethanol is CCS(=O)(=O)C(Cl)(Cl)C(O)C1CC1.
What is the InChIKey of 2,2-dichloro-1-cyclopropyl-2-ethylsulfonylethanol?
The InChIKey is VIHATSDOBVNMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2O3S/c1-2-13(11,12)7(8,9)6(10)5-3-4-5/h5-6,10H,2-4H2,1H3.
What are the key properties of 2,2-dichloro-1-cyclopropyl-2-ethylsulfonylethanol?
2,2-dichloro-1-cyclopropyl-2-ethylsulfonylethanol has a molecular weight of 247.14 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-cyclopropyl-2-ethylsulfonylethanol is sourced from PubChem (CID 102550216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).