2-methylsulfonylspiro[3.6]decane-2-carboxylic acid

C12H20O4S — CID 65008025

IUPAC2-methylsulfonylspiro[3.6]decane-2-carboxylic acid
SMILESCS(=O)(=O)C1(C(=O)O)CC2(CCCCCC2)C1
InChIInChI=1S/C12H20O4S/c1-17(15,16)12(10(13)14)8-11(9-12)6-4-2-3-5-7-11/h2-9H2,1H3,(H,13,14)
InChIKeyKUNPXFSLGKUFLX-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.99
Rot. Bonds2

About 2-methylsulfonylspiro[3.6]decane-2-carboxylic acid

2-methylsulfonylspiro[3.6]decane-2-carboxylic acid (PubChem CID 65008025) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 2-methylsulfonylspiro[3.6]decane-2-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfonylspiro[3.6]decane-2-carboxylic acid
PubChem CID65008025
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name2-methylsulfonylspiro[3.6]decane-2-carboxylic acid
SMILESCS(=O)(=O)C1(C(=O)O)CC2(CCCCCC2)C1
InChIInChI=1S/C12H20O4S/c1-17(15,16)12(10(13)14)8-11(9-12)6-4-2-3-5-7-11/h2-9H2,1H3,(H,13,14)
InChIKeyKUNPXFSLGKUFLX-UHFFFAOYSA-N
XLogP1.99
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylspiro[3.6]decane-2-carboxylic acid?
The IUPAC name of 2-methylsulfonylspiro[3.6]decane-2-carboxylic acid (CID 65008025) is 2-methylsulfonylspiro[3.6]decane-2-carboxylic acid.
What is the SMILES notation for 2-methylsulfonylspiro[3.6]decane-2-carboxylic acid?
The canonical SMILES for 2-methylsulfonylspiro[3.6]decane-2-carboxylic acid is CS(=O)(=O)C1(C(=O)O)CC2(CCCCCC2)C1.
What is the InChIKey of 2-methylsulfonylspiro[3.6]decane-2-carboxylic acid?
The InChIKey is KUNPXFSLGKUFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-17(15,16)12(10(13)14)8-11(9-12)6-4-2-3-5-7-11/h2-9H2,1H3,(H,13,14).
What are the key properties of 2-methylsulfonylspiro[3.6]decane-2-carboxylic acid?
2-methylsulfonylspiro[3.6]decane-2-carboxylic acid has a molecular weight of 260.35 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylspiro[3.6]decane-2-carboxylic acid is sourced from PubChem (CID 65008025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).