4-[3-(3-methylsulfonylphenyl)propyl]-1-oxidopiperidin-1-ium-4-ol

C15H23NO4S — CID 87445990

IUPAC4-[3-(3-methylsulfonylphenyl)propyl]-1-oxidopiperidin-1-ium-4-ol
SMILESCS(=O)(=O)c1cccc(CCCC2(O)CC[NH+]([O-])CC2)c1
InChIInChI=1S/C15H23NO4S/c1-21(19,20)14-6-2-4-13(12-14)5-3-7-15(17)8-10-16(18)11-9-15/h2,4,6,12,16-17H,3,5,7-11H2,1H3
InChIKeySBXJIIDIPDXMOP-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.32
Rot. Bonds5

About 4-[3-(3-methylsulfonylphenyl)propyl]-1-oxidopiperidin-1-ium-4-ol

4-[3-(3-methylsulfonylphenyl)propyl]-1-oxidopiperidin-1-ium-4-ol (PubChem CID 87445990) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-[3-(3-methylsulfonylphenyl)propyl]-1-oxidopiperidin-1-ium-4-ol.

Molecular Properties

Compound Name4-[3-(3-methylsulfonylphenyl)propyl]-1-oxidopiperidin-1-ium-4-ol
PubChem CID87445990
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name4-[3-(3-methylsulfonylphenyl)propyl]-1-oxidopiperidin-1-ium-4-ol
SMILESCS(=O)(=O)c1cccc(CCCC2(O)CC[NH+]([O-])CC2)c1
InChIInChI=1S/C15H23NO4S/c1-21(19,20)14-6-2-4-13(12-14)5-3-7-15(17)8-10-16(18)11-9-15/h2,4,6,12,16-17H,3,5,7-11H2,1H3
InChIKeySBXJIIDIPDXMOP-UHFFFAOYSA-N
XLogP0.32
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylsulfonylphenyl)propyl]-1-oxidopiperidin-1-ium-4-ol?
The IUPAC name of 4-[3-(3-methylsulfonylphenyl)propyl]-1-oxidopiperidin-1-ium-4-ol (CID 87445990) is 4-[3-(3-methylsulfonylphenyl)propyl]-1-oxidopiperidin-1-ium-4-ol.
What is the SMILES notation for 4-[3-(3-methylsulfonylphenyl)propyl]-1-oxidopiperidin-1-ium-4-ol?
The canonical SMILES for 4-[3-(3-methylsulfonylphenyl)propyl]-1-oxidopiperidin-1-ium-4-ol is CS(=O)(=O)c1cccc(CCCC2(O)CC[NH+]([O-])CC2)c1.
What is the InChIKey of 4-[3-(3-methylsulfonylphenyl)propyl]-1-oxidopiperidin-1-ium-4-ol?
The InChIKey is SBXJIIDIPDXMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-21(19,20)14-6-2-4-13(12-14)5-3-7-15(17)8-10-16(18)11-9-15/h2,4,6,12,16-17H,3,5,7-11H2,1H3.
What are the key properties of 4-[3-(3-methylsulfonylphenyl)propyl]-1-oxidopiperidin-1-ium-4-ol?
4-[3-(3-methylsulfonylphenyl)propyl]-1-oxidopiperidin-1-ium-4-ol has a molecular weight of 313.42 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylsulfonylphenyl)propyl]-1-oxidopiperidin-1-ium-4-ol is sourced from PubChem (CID 87445990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).