(1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate

C10H18O3S — CID 141088256

IUPAC(1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate
SMILESCC12CC(OS(C)(=O)=O)CC(C)(C1)C2
InChIInChI=1S/C10H18O3S/c1-9-4-8(13-14(3,11)12)5-10(2,6-9)7-9/h8H,4-7H2,1-3H3
InChIKeyDDDNFFKEHHQVKD-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.93
Rot. Bonds2

About (1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate

(1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate (PubChem CID 141088256) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is (1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate.

Molecular Properties

Compound Name(1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate
PubChem CID141088256
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name(1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate
SMILESCC12CC(OS(C)(=O)=O)CC(C)(C1)C2
InChIInChI=1S/C10H18O3S/c1-9-4-8(13-14(3,11)12)5-10(2,6-9)7-9/h8H,4-7H2,1-3H3
InChIKeyDDDNFFKEHHQVKD-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate?
The IUPAC name of (1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate (CID 141088256) is (1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate.
What is the SMILES notation for (1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate?
The canonical SMILES for (1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate is CC12CC(OS(C)(=O)=O)CC(C)(C1)C2.
What is the InChIKey of (1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate?
The InChIKey is DDDNFFKEHHQVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-9-4-8(13-14(3,11)12)5-10(2,6-9)7-9/h8H,4-7H2,1-3H3.
What are the key properties of (1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate?
(1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate has a molecular weight of 218.32 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate is sourced from PubChem (CID 141088256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).