1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid

C11H18O4S — CID 57367048

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
SMILESCC(C12CCC(CC1=O)C2(C)C)S(=O)(=O)O
InChIInChI=1S/C11H18O4S/c1-7(16(13,14)15)11-5-4-8(6-9(11)12)10(11,2)3/h7-8H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyAXNSPDFKBZLBIJ-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.66
Rot. Bonds2

About 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid (PubChem CID 57367048) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
PubChem CID57367048
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
SMILESCC(C12CCC(CC1=O)C2(C)C)S(=O)(=O)O
InChIInChI=1S/C11H18O4S/c1-7(16(13,14)15)11-5-4-8(6-9(11)12)10(11,2)3/h7-8H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyAXNSPDFKBZLBIJ-UHFFFAOYSA-N
XLogP1.66
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid (CID 57367048) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid is CC(C12CCC(CC1=O)C2(C)C)S(=O)(=O)O.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid?
The InChIKey is AXNSPDFKBZLBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-7(16(13,14)15)11-5-4-8(6-9(11)12)10(11,2)3/h7-8H,4-6H2,1-3H3,(H,13,14,15).
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid has a molecular weight of 246.33 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethanesulfonic acid is sourced from PubChem (CID 57367048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).