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

C17H22O4S — CID 140967302

IUPAC(3-benzyl-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2Cc1ccccc1
InChIInChI=1S/C17H22O4S/c1-16(2)14-8-9-17(16,11-22(19,20)21)15(18)13(14)10-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,19,20,21)
InChIKeyGVCWQIRDIFEJBT-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.74
Rot. Bonds4

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

(3-benzyl-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (PubChem CID 140967302) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is (3-benzyl-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.

Molecular Properties

Compound Name(3-benzyl-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
PubChem CID140967302
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name(3-benzyl-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2Cc1ccccc1
InChIInChI=1S/C17H22O4S/c1-16(2)14-8-9-17(16,11-22(19,20)21)15(18)13(14)10-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,19,20,21)
InChIKeyGVCWQIRDIFEJBT-UHFFFAOYSA-N
XLogP2.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.74
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 (3-benzyl-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The IUPAC name of (3-benzyl-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (CID 140967302) is (3-benzyl-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.
What is the SMILES notation for (3-benzyl-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The canonical SMILES for (3-benzyl-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2Cc1ccccc1.
What is the InChIKey of (3-benzyl-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The InChIKey is GVCWQIRDIFEJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S/c1-16(2)14-8-9-17(16,11-22(19,20)21)15(18)13(14)10-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,19,20,21).
What are the key properties of (3-benzyl-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
(3-benzyl-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid has a molecular weight of 322.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is sourced from PubChem (CID 140967302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).