methyl 2-methylsulfonyloxyspiro[3.3]heptane-6-carboxylate

C10H16O5S — CID 164596289

IUPACmethyl 2-methylsulfonyloxyspiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(CC(OS(C)(=O)=O)C2)C1
InChIInChI=1S/C10H16O5S/c1-14-9(11)7-3-10(4-7)5-8(6-10)15-16(2,12)13/h7-8H,3-6H2,1-2H3
InChIKeyMPWZXJVPJBYZCT-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.69
Rot. Bonds3

About methyl 2-methylsulfonyloxyspiro[3.3]heptane-6-carboxylate

methyl 2-methylsulfonyloxyspiro[3.3]heptane-6-carboxylate (PubChem CID 164596289) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is methyl 2-methylsulfonyloxyspiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylsulfonyloxyspiro[3.3]heptane-6-carboxylate
PubChem CID164596289
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Namemethyl 2-methylsulfonyloxyspiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(CC(OS(C)(=O)=O)C2)C1
InChIInChI=1S/C10H16O5S/c1-14-9(11)7-3-10(4-7)5-8(6-10)15-16(2,12)13/h7-8H,3-6H2,1-2H3
InChIKeyMPWZXJVPJBYZCT-UHFFFAOYSA-N
XLogP0.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-methylsulfonyloxyspiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 2-methylsulfonyloxyspiro[3.3]heptane-6-carboxylate (CID 164596289) is methyl 2-methylsulfonyloxyspiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for methyl 2-methylsulfonyloxyspiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 2-methylsulfonyloxyspiro[3.3]heptane-6-carboxylate is COC(=O)C1CC2(CC(OS(C)(=O)=O)C2)C1.
What is the InChIKey of methyl 2-methylsulfonyloxyspiro[3.3]heptane-6-carboxylate?
The InChIKey is MPWZXJVPJBYZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-14-9(11)7-3-10(4-7)5-8(6-10)15-16(2,12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 2-methylsulfonyloxyspiro[3.3]heptane-6-carboxylate?
methyl 2-methylsulfonyloxyspiro[3.3]heptane-6-carboxylate has a molecular weight of 248.30 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfonyloxyspiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 164596289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).