2-methylsulfonyl-7-oxaspiro[3.5]nonane-2-carboxylic acid

C10H16O5S — CID 65005814

IUPAC2-methylsulfonyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESCS(=O)(=O)C1(C(=O)O)CC2(CCOCC2)C1
InChIInChI=1S/C10H16O5S/c1-16(13,14)10(8(11)12)6-9(7-10)2-4-15-5-3-9/h2-7H2,1H3,(H,11,12)
InChIKeyCBOXXUVWMJSCHA-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.44
Rot. Bonds2

About 2-methylsulfonyl-7-oxaspiro[3.5]nonane-2-carboxylic acid

2-methylsulfonyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 65005814) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-methylsulfonyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfonyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
PubChem CID65005814
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name2-methylsulfonyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
SMILESCS(=O)(=O)C1(C(=O)O)CC2(CCOCC2)C1
InChIInChI=1S/C10H16O5S/c1-16(13,14)10(8(11)12)6-9(7-10)2-4-15-5-3-9/h2-7H2,1H3,(H,11,12)
InChIKeyCBOXXUVWMJSCHA-UHFFFAOYSA-N
XLogP0.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 2-methylsulfonyl-7-oxaspiro[3.5]nonane-2-carboxylic acid (CID 65005814) is 2-methylsulfonyl-7-oxaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 2-methylsulfonyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 2-methylsulfonyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is CS(=O)(=O)C1(C(=O)O)CC2(CCOCC2)C1.
What is the InChIKey of 2-methylsulfonyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is CBOXXUVWMJSCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-16(13,14)10(8(11)12)6-9(7-10)2-4-15-5-3-9/h2-7H2,1H3,(H,11,12).
What are the key properties of 2-methylsulfonyl-7-oxaspiro[3.5]nonane-2-carboxylic acid?
2-methylsulfonyl-7-oxaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 248.30 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-7-oxaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 65005814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).