(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid

C12H18O8S — CID 87418219

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.O=C(O)C(=O)O
InChIInChI=1S/C10H16O4S.C2H2O4/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;3-1(4)2(5)6/h7H,3-6H2,1-2H3,(H,12,13,14);(H,3,4)(H,5,6)
InChIKeyNZXRFKGVSKRNIZ-UHFFFAOYSA-N
MW322.34 g/mol
LogP0.43
Rot. Bonds2

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

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid (PubChem CID 87418219) has the molecular formula C12H18O8S and a molecular weight of 322.34 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
PubChem CID87418219
Molecular FormulaC12H18O8S
Molecular Weight322.34 g/mol
Exact Mass322.07
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.O=C(O)C(=O)O
InChIInChI=1S/C10H16O4S.C2H2O4/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;3-1(4)2(5)6/h7H,3-6H2,1-2H3,(H,12,13,14);(H,3,4)(H,5,6)
InChIKeyNZXRFKGVSKRNIZ-UHFFFAOYSA-N
XLogP0.43
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid (CID 87418219) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.O=C(O)C(=O)O.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid?
The InChIKey is NZXRFKGVSKRNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S.C2H2O4/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;3-1(4)2(5)6/h7H,3-6H2,1-2H3,(H,12,13,14);(H,3,4)(H,5,6).
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid has a molecular weight of 322.34 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid is sourced from PubChem (CID 87418219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).