4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol chloride

C15H24ClNO3S — CID 118599995

IUPAC4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol chloride
SMILESCCC[NH+]1CCC(O)(c2cccc(S(C)(=O)=O)c2)CC1.[Cl-]
InChIInChI=1S/C15H23NO3S.ClH/c1-3-9-16-10-7-15(17,8-11-16)13-5-4-6-14(12-13)20(2,18)19;/h4-6,12,17H,3,7-11H2,1-2H3;1H
InChIKeyHPGYKYONIVUKGP-UHFFFAOYSA-N
MW333.88 g/mol
LogP-2.63
Rot. Bonds4

About 4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol chloride

4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol chloride (PubChem CID 118599995) has the molecular formula C15H24ClNO3S and a molecular weight of 333.88 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol chloride.

Molecular Properties

Compound Name4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol chloride
PubChem CID118599995
Molecular FormulaC15H24ClNO3S
Molecular Weight333.88 g/mol
Exact Mass333.12
IUPAC Name4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol chloride
SMILESCCC[NH+]1CCC(O)(c2cccc(S(C)(=O)=O)c2)CC1.[Cl-]
InChIInChI=1S/C15H23NO3S.ClH/c1-3-9-16-10-7-15(17,8-11-16)13-5-4-6-14(12-13)20(2,18)19;/h4-6,12,17H,3,7-11H2,1-2H3;1H
InChIKeyHPGYKYONIVUKGP-UHFFFAOYSA-N
XLogP-2.63
TPSA58.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 5-2.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol chloride?
The IUPAC name of 4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol chloride (CID 118599995) is 4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol chloride.
What is the SMILES notation for 4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol chloride?
The canonical SMILES for 4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol chloride is CCC[NH+]1CCC(O)(c2cccc(S(C)(=O)=O)c2)CC1.[Cl-].
What is the InChIKey of 4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol chloride?
The InChIKey is HPGYKYONIVUKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S.ClH/c1-3-9-16-10-7-15(17,8-11-16)13-5-4-6-14(12-13)20(2,18)19;/h4-6,12,17H,3,7-11H2,1-2H3;1H.
What are the key properties of 4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol chloride?
4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol chloride has a molecular weight of 333.88 g/mol, XLogP of -2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol chloride is sourced from PubChem (CID 118599995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).