1-tert-butylsulfonyl-5-chloropentane

C9H19ClO2S — CID 43444504

IUPAC1-tert-butylsulfonyl-5-chloropentane
SMILESCC(C)(C)S(=O)(=O)CCCCCCl
InChIInChI=1S/C9H19ClO2S/c1-9(2,3)13(11,12)8-6-4-5-7-10/h4-8H2,1-3H3
InChIKeyCJPXXULBLKTHEC-UHFFFAOYSA-N
MW226.77 g/mol
LogP2.61
Rot. Bonds5

About 1-tert-butylsulfonyl-5-chloropentane

1-tert-butylsulfonyl-5-chloropentane (PubChem CID 43444504) has the molecular formula C9H19ClO2S and a molecular weight of 226.77 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-5-chloropentane.

Molecular Properties

Compound Name1-tert-butylsulfonyl-5-chloropentane
PubChem CID43444504
Molecular FormulaC9H19ClO2S
Molecular Weight226.77 g/mol
Exact Mass226.08
IUPAC Name1-tert-butylsulfonyl-5-chloropentane
SMILESCC(C)(C)S(=O)(=O)CCCCCCl
InChIInChI=1S/C9H19ClO2S/c1-9(2,3)13(11,12)8-6-4-5-7-10/h4-8H2,1-3H3
InChIKeyCJPXXULBLKTHEC-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 52.61
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-tert-butylsulfonyl-5-chloropentane?
The IUPAC name of 1-tert-butylsulfonyl-5-chloropentane (CID 43444504) is 1-tert-butylsulfonyl-5-chloropentane.
What is the SMILES notation for 1-tert-butylsulfonyl-5-chloropentane?
The canonical SMILES for 1-tert-butylsulfonyl-5-chloropentane is CC(C)(C)S(=O)(=O)CCCCCCl.
What is the InChIKey of 1-tert-butylsulfonyl-5-chloropentane?
The InChIKey is CJPXXULBLKTHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO2S/c1-9(2,3)13(11,12)8-6-4-5-7-10/h4-8H2,1-3H3.
What are the key properties of 1-tert-butylsulfonyl-5-chloropentane?
1-tert-butylsulfonyl-5-chloropentane has a molecular weight of 226.77 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-5-chloropentane is sourced from PubChem (CID 43444504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).