1-chloro-1-ethylsulfonylpropan-2-ol

C5H11ClO3S — CID 102550019

IUPAC1-chloro-1-ethylsulfonylpropan-2-ol
SMILESCCS(=O)(=O)C(Cl)C(C)O
InChIInChI=1S/C5H11ClO3S/c1-3-10(8,9)5(6)4(2)7/h4-5,7H,3H2,1-2H3
InChIKeyPLZKXOHYEQYKIC-UHFFFAOYSA-N
MW186.66 g/mol
LogP0.37
Rot. Bonds3

About 1-chloro-1-ethylsulfonylpropan-2-ol

1-chloro-1-ethylsulfonylpropan-2-ol (PubChem CID 102550019) has the molecular formula C5H11ClO3S and a molecular weight of 186.66 g/mol. Its IUPAC name is 1-chloro-1-ethylsulfonylpropan-2-ol.

Molecular Properties

Compound Name1-chloro-1-ethylsulfonylpropan-2-ol
PubChem CID102550019
Molecular FormulaC5H11ClO3S
Molecular Weight186.66 g/mol
Exact Mass186.01
IUPAC Name1-chloro-1-ethylsulfonylpropan-2-ol
SMILESCCS(=O)(=O)C(Cl)C(C)O
InChIInChI=1S/C5H11ClO3S/c1-3-10(8,9)5(6)4(2)7/h4-5,7H,3H2,1-2H3
InChIKeyPLZKXOHYEQYKIC-UHFFFAOYSA-N
XLogP0.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 50.37
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 1-chloro-1-ethylsulfonylpropan-2-ol?
The IUPAC name of 1-chloro-1-ethylsulfonylpropan-2-ol (CID 102550019) is 1-chloro-1-ethylsulfonylpropan-2-ol.
What is the SMILES notation for 1-chloro-1-ethylsulfonylpropan-2-ol?
The canonical SMILES for 1-chloro-1-ethylsulfonylpropan-2-ol is CCS(=O)(=O)C(Cl)C(C)O.
What is the InChIKey of 1-chloro-1-ethylsulfonylpropan-2-ol?
The InChIKey is PLZKXOHYEQYKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO3S/c1-3-10(8,9)5(6)4(2)7/h4-5,7H,3H2,1-2H3.
What are the key properties of 1-chloro-1-ethylsulfonylpropan-2-ol?
1-chloro-1-ethylsulfonylpropan-2-ol has a molecular weight of 186.66 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-ethylsulfonylpropan-2-ol is sourced from PubChem (CID 102550019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).