methyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate

C12H14O5S — CID 71663463

IUPACmethyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41COS(C)(=O)=O
InChIInChI=1S/C12H14O5S/c1-16-10(13)12-7-4-8(12)6-9(12)5(7)11(4,6)3-17-18(2,14)15/h4-9H,3H2,1-2H3
InChIKeyQTSMTXQREAZTFR-UHFFFAOYSA-N
MW270.31 g/mol
LogP-0.13
Rot. Bonds4

About methyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate

methyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate (PubChem CID 71663463) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is methyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate
PubChem CID71663463
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Namemethyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41COS(C)(=O)=O
InChIInChI=1S/C12H14O5S/c1-16-10(13)12-7-4-8(12)6-9(12)5(7)11(4,6)3-17-18(2,14)15/h4-9H,3H2,1-2H3
InChIKeyQTSMTXQREAZTFR-UHFFFAOYSA-N
XLogP-0.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-0.13
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 4-(methylsulfonyloxymethyl)cubane-1-carboxylate?
The IUPAC name of methyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate (CID 71663463) is methyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate.
What is the SMILES notation for methyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate?
The canonical SMILES for methyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate is COC(=O)C12C3C4C1C1C2C3C41COS(C)(=O)=O.
What is the InChIKey of methyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate?
The InChIKey is QTSMTXQREAZTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-16-10(13)12-7-4-8(12)6-9(12)5(7)11(4,6)3-17-18(2,14)15/h4-9H,3H2,1-2H3.
What are the key properties of methyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate?
methyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate has a molecular weight of 270.31 g/mol, XLogP of -0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate is sourced from PubChem (CID 71663463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).