bicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid

C15H30O6S — CID 123637364

IUPACbicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid
SMILESC1CC2CCC1C2.CC.CCCOCOC(=O)CS(=O)(=O)O
InChIInChI=1S/C7H12.C6H12O6S.C2H6/c1-2-7-4-3-6(1)5-7;1-2-3-11-5-12-6(7)4-13(8,9)10;1-2/h6-7H,1-5H2;2-5H2,1H3,(H,8,9,10);1-2H3
InChIKeyGILRYRVTVJHJMZ-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.02
Rot. Bonds6

About bicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid

bicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid (PubChem CID 123637364) has the molecular formula C15H30O6S and a molecular weight of 338.47 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid
PubChem CID123637364
Molecular FormulaC15H30O6S
Molecular Weight338.47 g/mol
Exact Mass338.18
IUPAC Namebicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid
SMILESC1CC2CCC1C2.CC.CCCOCOC(=O)CS(=O)(=O)O
InChIInChI=1S/C7H12.C6H12O6S.C2H6/c1-2-7-4-3-6(1)5-7;1-2-3-11-5-12-6(7)4-13(8,9)10;1-2/h6-7H,1-5H2;2-5H2,1H3,(H,8,9,10);1-2H3
InChIKeyGILRYRVTVJHJMZ-UHFFFAOYSA-N
XLogP3.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid?
The IUPAC name of bicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid (CID 123637364) is bicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid.
What is the SMILES notation for bicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid?
The canonical SMILES for bicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid is C1CC2CCC1C2.CC.CCCOCOC(=O)CS(=O)(=O)O.
What is the InChIKey of bicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid?
The InChIKey is GILRYRVTVJHJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.C6H12O6S.C2H6/c1-2-7-4-3-6(1)5-7;1-2-3-11-5-12-6(7)4-13(8,9)10;1-2/h6-7H,1-5H2;2-5H2,1H3,(H,8,9,10);1-2H3.
What are the key properties of bicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid?
bicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid has a molecular weight of 338.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptane;ethane;2-oxo-2-(propoxymethoxy)ethanesulfonic acid is sourced from PubChem (CID 123637364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).