2-(3-methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C12H20O4S — CID 55162546

IUPAC2-(3-methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCS(=O)(=O)CCCC1(C(=O)O)CC2CCC1C2
InChIInChI=1S/C12H20O4S/c1-17(15,16)6-2-5-12(11(13)14)8-9-3-4-10(12)7-9/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyBWQCWJPTVOEZRJ-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.70
Rot. Bonds5

About 2-(3-methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid

2-(3-methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 55162546) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 2-(3-methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID55162546
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name2-(3-methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCS(=O)(=O)CCCC1(C(=O)O)CC2CCC1C2
InChIInChI=1S/C12H20O4S/c1-17(15,16)6-2-5-12(11(13)14)8-9-3-4-10(12)7-9/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyBWQCWJPTVOEZRJ-UHFFFAOYSA-N
XLogP1.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-(3-methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 55162546) is 2-(3-methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(3-methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-(3-methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid is CS(=O)(=O)CCCC1(C(=O)O)CC2CCC1C2.
What is the InChIKey of 2-(3-methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BWQCWJPTVOEZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-17(15,16)6-2-5-12(11(13)14)8-9-3-4-10(12)7-9/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 2-(3-methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
2-(3-methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 260.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 55162546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).