1-(3-chloro-2-methylpropyl)sulfonylpiperidin-4-ol

C9H18ClNO3S — CID 79579788

IUPAC1-(3-chloro-2-methylpropyl)sulfonylpiperidin-4-ol
SMILESCC(CCl)CS(=O)(=O)N1CCC(O)CC1
InChIInChI=1S/C9H18ClNO3S/c1-8(6-10)7-15(13,14)11-4-2-9(12)3-5-11/h8-9,12H,2-7H2,1H3
InChIKeyDXXUQZSVJVRNLP-UHFFFAOYSA-N
MW255.77 g/mol
LogP0.65
Rot. Bonds4

About 1-(3-chloro-2-methylpropyl)sulfonylpiperidin-4-ol

1-(3-chloro-2-methylpropyl)sulfonylpiperidin-4-ol (PubChem CID 79579788) has the molecular formula C9H18ClNO3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpropyl)sulfonylpiperidin-4-ol.

Molecular Properties

Compound Name1-(3-chloro-2-methylpropyl)sulfonylpiperidin-4-ol
PubChem CID79579788
Molecular FormulaC9H18ClNO3S
Molecular Weight255.77 g/mol
Exact Mass255.07
IUPAC Name1-(3-chloro-2-methylpropyl)sulfonylpiperidin-4-ol
SMILESCC(CCl)CS(=O)(=O)N1CCC(O)CC1
InChIInChI=1S/C9H18ClNO3S/c1-8(6-10)7-15(13,14)11-4-2-9(12)3-5-11/h8-9,12H,2-7H2,1H3
InChIKeyDXXUQZSVJVRNLP-UHFFFAOYSA-N
XLogP0.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 50.65
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-(3-chloro-2-methylpropyl)sulfonylpiperidin-4-ol?
The IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonylpiperidin-4-ol (CID 79579788) is 1-(3-chloro-2-methylpropyl)sulfonylpiperidin-4-ol.
What is the SMILES notation for 1-(3-chloro-2-methylpropyl)sulfonylpiperidin-4-ol?
The canonical SMILES for 1-(3-chloro-2-methylpropyl)sulfonylpiperidin-4-ol is CC(CCl)CS(=O)(=O)N1CCC(O)CC1.
What is the InChIKey of 1-(3-chloro-2-methylpropyl)sulfonylpiperidin-4-ol?
The InChIKey is DXXUQZSVJVRNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO3S/c1-8(6-10)7-15(13,14)11-4-2-9(12)3-5-11/h8-9,12H,2-7H2,1H3.
What are the key properties of 1-(3-chloro-2-methylpropyl)sulfonylpiperidin-4-ol?
1-(3-chloro-2-methylpropyl)sulfonylpiperidin-4-ol has a molecular weight of 255.77 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpropyl)sulfonylpiperidin-4-ol is sourced from PubChem (CID 79579788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).