(7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

C12H20O4S — CID 87760228

IUPAC(7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCCC1(CC)C2CCC1(CS(=O)(=O)O)C(=O)C2
InChIInChI=1S/C12H20O4S/c1-3-11(4-2)9-5-6-12(11,10(13)7-9)8-17(14,15)16/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyVMNDPALJTOMWRA-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.05
Rot. Bonds4

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

(7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (PubChem CID 87760228) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is (7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.

Molecular Properties

Compound Name(7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
PubChem CID87760228
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name(7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCCC1(CC)C2CCC1(CS(=O)(=O)O)C(=O)C2
InChIInChI=1S/C12H20O4S/c1-3-11(4-2)9-5-6-12(11,10(13)7-9)8-17(14,15)16/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyVMNDPALJTOMWRA-UHFFFAOYSA-N
XLogP2.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.05
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 (7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The IUPAC name of (7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (CID 87760228) is (7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.
What is the SMILES notation for (7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The canonical SMILES for (7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is CCC1(CC)C2CCC1(CS(=O)(=O)O)C(=O)C2.
What is the InChIKey of (7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The InChIKey is VMNDPALJTOMWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-3-11(4-2)9-5-6-12(11,10(13)7-9)8-17(14,15)16/h9H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of (7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
(7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid has a molecular weight of 260.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is sourced from PubChem (CID 87760228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).