(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

C10H14O5S — CID 2921464

IUPAC(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=O
InChIInChI=1S/C10H14O5S/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyVQHWAOZYKVGMQX-UHFFFAOYSA-N
MW246.28 g/mol
LogP0.45
Rot. Bonds2

About (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (PubChem CID 2921464) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.

Molecular Properties

Compound Name(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
PubChem CID2921464
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=O
InChIInChI=1S/C10H14O5S/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyVQHWAOZYKVGMQX-UHFFFAOYSA-N
XLogP0.45
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The IUPAC name of (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (CID 2921464) is (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.
What is the SMILES notation for (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The canonical SMILES for (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=O.
What is the InChIKey of (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The InChIKey is VQHWAOZYKVGMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h6H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid has a molecular weight of 246.28 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is sourced from PubChem (CID 2921464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).