[4-(piperidine-1-carbonyl)phenyl] methanesulfinate

C13H17NO3S — CID 20715962

IUPAC[4-(piperidine-1-carbonyl)phenyl] methanesulfinate
SMILESCS(=O)Oc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C13H17NO3S/c1-18(16)17-12-7-5-11(6-8-12)13(15)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3
InChIKeyVPQGZWHGQCLUGX-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.99
Rot. Bonds3

About [4-(piperidine-1-carbonyl)phenyl] methanesulfinate

[4-(piperidine-1-carbonyl)phenyl] methanesulfinate (PubChem CID 20715962) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is [4-(piperidine-1-carbonyl)phenyl] methanesulfinate.

Molecular Properties

Compound Name[4-(piperidine-1-carbonyl)phenyl] methanesulfinate
PubChem CID20715962
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name[4-(piperidine-1-carbonyl)phenyl] methanesulfinate
SMILESCS(=O)Oc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C13H17NO3S/c1-18(16)17-12-7-5-11(6-8-12)13(15)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3
InChIKeyVPQGZWHGQCLUGX-UHFFFAOYSA-N
XLogP1.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
(4-methoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152974
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
[4-(azepane-1-carbonyl)phenyl] propanoate
CID 2994774
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
1-(4-methoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
CID 1289713
(4-iodophenyl)-piperidin-1-ylmethanone
CID 5149204
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
(1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide
CID 21176229
azocan-1-yl-[4-(methylamino)phenyl]methanone
CID 62172991

Frequently Asked Questions

What is the IUPAC name of [4-(piperidine-1-carbonyl)phenyl] methanesulfinate?
The IUPAC name of [4-(piperidine-1-carbonyl)phenyl] methanesulfinate (CID 20715962) is [4-(piperidine-1-carbonyl)phenyl] methanesulfinate.
What is the SMILES notation for [4-(piperidine-1-carbonyl)phenyl] methanesulfinate?
The canonical SMILES for [4-(piperidine-1-carbonyl)phenyl] methanesulfinate is CS(=O)Oc1ccc(C(=O)N2CCCCC2)cc1.
What is the InChIKey of [4-(piperidine-1-carbonyl)phenyl] methanesulfinate?
The InChIKey is VPQGZWHGQCLUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-18(16)17-12-7-5-11(6-8-12)13(15)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3.
What are the key properties of [4-(piperidine-1-carbonyl)phenyl] methanesulfinate?
[4-(piperidine-1-carbonyl)phenyl] methanesulfinate has a molecular weight of 267.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(piperidine-1-carbonyl)phenyl] methanesulfinate is sourced from PubChem (CID 20715962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).