1-tert-butylsulfonyl-4-chloropiperidine

C9H18ClNO2S — CID 63689196

IUPAC1-tert-butylsulfonyl-4-chloropiperidine
SMILESCC(C)(C)S(=O)(=O)N1CCC(Cl)CC1
InChIInChI=1S/C9H18ClNO2S/c1-9(2,3)14(12,13)11-6-4-8(10)5-7-11/h8H,4-7H2,1-3H3
InChIKeyGJPNYPHSGSYYFT-UHFFFAOYSA-N
MW239.77 g/mol
LogP1.82
Rot. Bonds1

About 1-tert-butylsulfonyl-4-chloropiperidine

1-tert-butylsulfonyl-4-chloropiperidine (PubChem CID 63689196) has the molecular formula C9H18ClNO2S and a molecular weight of 239.77 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-4-chloropiperidine.

Molecular Properties

Compound Name1-tert-butylsulfonyl-4-chloropiperidine
PubChem CID63689196
Molecular FormulaC9H18ClNO2S
Molecular Weight239.77 g/mol
Exact Mass239.07
IUPAC Name1-tert-butylsulfonyl-4-chloropiperidine
SMILESCC(C)(C)S(=O)(=O)N1CCC(Cl)CC1
InChIInChI=1S/C9H18ClNO2S/c1-9(2,3)14(12,13)11-6-4-8(10)5-7-11/h8H,4-7H2,1-3H3
InChIKeyGJPNYPHSGSYYFT-UHFFFAOYSA-N
XLogP1.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 51.82
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-tert-butylsulfonyl-4-chloropiperidine?
The IUPAC name of 1-tert-butylsulfonyl-4-chloropiperidine (CID 63689196) is 1-tert-butylsulfonyl-4-chloropiperidine.
What is the SMILES notation for 1-tert-butylsulfonyl-4-chloropiperidine?
The canonical SMILES for 1-tert-butylsulfonyl-4-chloropiperidine is CC(C)(C)S(=O)(=O)N1CCC(Cl)CC1.
What is the InChIKey of 1-tert-butylsulfonyl-4-chloropiperidine?
The InChIKey is GJPNYPHSGSYYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2S/c1-9(2,3)14(12,13)11-6-4-8(10)5-7-11/h8H,4-7H2,1-3H3.
What are the key properties of 1-tert-butylsulfonyl-4-chloropiperidine?
1-tert-butylsulfonyl-4-chloropiperidine has a molecular weight of 239.77 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-4-chloropiperidine is sourced from PubChem (CID 63689196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).