calcium bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate)

C20H30CaO8S2 — CID 21117687

IUPACcalcium bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate)
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.[Ca+2]
InChIInChI=1S/2C10H16O4S.Ca/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;/h2*7H,3-6H2,1-2H3,(H,12,13,14);/q;;+2/p-2
InChIKeyLWHOBNQPGHHZQX-UHFFFAOYSA-L
MW502.66 g/mol
LogP1.47
Rot. Bonds4

About calcium bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate)

calcium bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate) (PubChem CID 21117687) has the molecular formula C20H30CaO8S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is calcium bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate).

Molecular Properties

Compound Namecalcium bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate)
PubChem CID21117687
Molecular FormulaC20H30CaO8S2
Molecular Weight502.66 g/mol
Exact Mass502.10
IUPAC Namecalcium bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate)
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.[Ca+2]
InChIInChI=1S/2C10H16O4S.Ca/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;/h2*7H,3-6H2,1-2H3,(H,12,13,14);/q;;+2/p-2
InChIKeyLWHOBNQPGHHZQX-UHFFFAOYSA-L
XLogP1.47
TPSA148.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 calcium bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate)?
The IUPAC name of calcium bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate) (CID 21117687) is calcium bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate).
What is the SMILES notation for calcium bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate)?
The canonical SMILES for calcium bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate) is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.[Ca+2].
What is the InChIKey of calcium bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate)?
The InChIKey is LWHOBNQPGHHZQX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H16O4S.Ca/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;/h2*7H,3-6H2,1-2H3,(H,12,13,14);/q;;+2/p-2.
What are the key properties of calcium bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate)?
calcium bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate) has a molecular weight of 502.66 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate) is sourced from PubChem (CID 21117687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).