1-bicyclo[3.2.1]octanylmethanesulfonic acid

C9H16O3S — CID 123397276

IUPAC1-bicyclo[3.2.1]octanylmethanesulfonic acid
SMILESO=S(=O)(O)CC12CCCC(CC1)C2
InChIInChI=1S/C9H16O3S/c10-13(11,12)7-9-4-1-2-8(6-9)3-5-9/h8H,1-7H2,(H,10,11,12)
InChIKeyOTNFHVNOOQDKNS-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.84
Rot. Bonds2

About 1-bicyclo[3.2.1]octanylmethanesulfonic acid

1-bicyclo[3.2.1]octanylmethanesulfonic acid (PubChem CID 123397276) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 1-bicyclo[3.2.1]octanylmethanesulfonic acid.

Molecular Properties

Compound Name1-bicyclo[3.2.1]octanylmethanesulfonic acid
PubChem CID123397276
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name1-bicyclo[3.2.1]octanylmethanesulfonic acid
SMILESO=S(=O)(O)CC12CCCC(CC1)C2
InChIInChI=1S/C9H16O3S/c10-13(11,12)7-9-4-1-2-8(6-9)3-5-9/h8H,1-7H2,(H,10,11,12)
InChIKeyOTNFHVNOOQDKNS-UHFFFAOYSA-N
XLogP1.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[3.2.1]octanylmethanesulfonic acid?
The IUPAC name of 1-bicyclo[3.2.1]octanylmethanesulfonic acid (CID 123397276) is 1-bicyclo[3.2.1]octanylmethanesulfonic acid.
What is the SMILES notation for 1-bicyclo[3.2.1]octanylmethanesulfonic acid?
The canonical SMILES for 1-bicyclo[3.2.1]octanylmethanesulfonic acid is O=S(=O)(O)CC12CCCC(CC1)C2.
What is the InChIKey of 1-bicyclo[3.2.1]octanylmethanesulfonic acid?
The InChIKey is OTNFHVNOOQDKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c10-13(11,12)7-9-4-1-2-8(6-9)3-5-9/h8H,1-7H2,(H,10,11,12).
What are the key properties of 1-bicyclo[3.2.1]octanylmethanesulfonic acid?
1-bicyclo[3.2.1]octanylmethanesulfonic acid has a molecular weight of 204.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[3.2.1]octanylmethanesulfonic acid is sourced from PubChem (CID 123397276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).