1-chloro-5-propan-2-ylsulfonylpentane

C8H17ClO2S — CID 60872499

IUPAC1-chloro-5-propan-2-ylsulfonylpentane
SMILESCC(C)S(=O)(=O)CCCCCCl
InChIInChI=1S/C8H17ClO2S/c1-8(2)12(10,11)7-5-3-4-6-9/h8H,3-7H2,1-2H3
InChIKeyXCFIIMKFOHKVOD-UHFFFAOYSA-N
MW212.74 g/mol
LogP2.22
Rot. Bonds6

About 1-chloro-5-propan-2-ylsulfonylpentane

1-chloro-5-propan-2-ylsulfonylpentane (PubChem CID 60872499) has the molecular formula C8H17ClO2S and a molecular weight of 212.74 g/mol. Its IUPAC name is 1-chloro-5-propan-2-ylsulfonylpentane.

Molecular Properties

Compound Name1-chloro-5-propan-2-ylsulfonylpentane
PubChem CID60872499
Molecular FormulaC8H17ClO2S
Molecular Weight212.74 g/mol
Exact Mass212.06
IUPAC Name1-chloro-5-propan-2-ylsulfonylpentane
SMILESCC(C)S(=O)(=O)CCCCCCl
InChIInChI=1S/C8H17ClO2S/c1-8(2)12(10,11)7-5-3-4-6-9/h8H,3-7H2,1-2H3
InChIKeyXCFIIMKFOHKVOD-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.74
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-propan-2-ylsulfonylpentane?
The IUPAC name of 1-chloro-5-propan-2-ylsulfonylpentane (CID 60872499) is 1-chloro-5-propan-2-ylsulfonylpentane.
What is the SMILES notation for 1-chloro-5-propan-2-ylsulfonylpentane?
The canonical SMILES for 1-chloro-5-propan-2-ylsulfonylpentane is CC(C)S(=O)(=O)CCCCCCl.
What is the InChIKey of 1-chloro-5-propan-2-ylsulfonylpentane?
The InChIKey is XCFIIMKFOHKVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO2S/c1-8(2)12(10,11)7-5-3-4-6-9/h8H,3-7H2,1-2H3.
What are the key properties of 1-chloro-5-propan-2-ylsulfonylpentane?
1-chloro-5-propan-2-ylsulfonylpentane has a molecular weight of 212.74 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-propan-2-ylsulfonylpentane is sourced from PubChem (CID 60872499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).