1-(2-methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid

C9H17NO6S2 — CID 63245171

IUPAC1-(2-methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C9H17NO6S2/c1-17(13,14)6-7-18(15,16)10-4-2-8(3-5-10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyGCWNHVUSSCTVIW-UHFFFAOYSA-N
MW299.37 g/mol
LogP-0.84
Rot. Bonds5

About 1-(2-methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid

1-(2-methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 63245171) has the molecular formula C9H17NO6S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(2-methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid
PubChem CID63245171
Molecular FormulaC9H17NO6S2
Molecular Weight299.37 g/mol
Exact Mass299.05
IUPAC Name1-(2-methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C9H17NO6S2/c1-17(13,14)6-7-18(15,16)10-4-2-8(3-5-10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyGCWNHVUSSCTVIW-UHFFFAOYSA-N
XLogP-0.84
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid (CID 63245171) is 1-(2-methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid is CS(=O)(=O)CCS(=O)(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(2-methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is GCWNHVUSSCTVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S2/c1-17(13,14)6-7-18(15,16)10-4-2-8(3-5-10)9(11)12/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 1-(2-methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid?
1-(2-methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of -0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethylsulfonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 63245171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).