(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid

C13H18N2O4S2 — CID 87554572

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid
SMILESCC1(C)C2CCC1(C(N1CC=NC1=S)S(=O)(=O)O)C(=O)C2
InChIInChI=1S/C13H18N2O4S2/c1-12(2)8-3-4-13(12,9(16)7-8)10(21(17,18)19)15-6-5-14-11(15)20/h5,8,10H,3-4,6-7H2,1-2H3,(H,17,18,19)
InChIKeyKURSTBHTFUBOCD-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.27
Rot. Bonds3

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid (PubChem CID 87554572) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid
PubChem CID87554572
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid
SMILESCC1(C)C2CCC1(C(N1CC=NC1=S)S(=O)(=O)O)C(=O)C2
InChIInChI=1S/C13H18N2O4S2/c1-12(2)8-3-4-13(12,9(16)7-8)10(21(17,18)19)15-6-5-14-11(15)20/h5,8,10H,3-4,6-7H2,1-2H3,(H,17,18,19)
InChIKeyKURSTBHTFUBOCD-UHFFFAOYSA-N
XLogP1.27
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid (CID 87554572) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid is CC1(C)C2CCC1(C(N1CC=NC1=S)S(=O)(=O)O)C(=O)C2.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid?
The InChIKey is KURSTBHTFUBOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-12(2)8-3-4-13(12,9(16)7-8)10(21(17,18)19)15-6-5-14-11(15)20/h5,8,10H,3-4,6-7H2,1-2H3,(H,17,18,19).
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid has a molecular weight of 330.43 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(2-sulfanylidene-4H-imidazol-3-yl)methanesulfonic acid is sourced from PubChem (CID 87554572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).