methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate

C10H18O5S — CID 58928118

IUPACmethyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(COS(C)(=O)=O)CCCCC1
InChIInChI=1S/C10H18O5S/c1-14-9(11)10(6-4-3-5-7-10)8-15-16(2,12)13/h3-8H2,1-2H3
InChIKeySXWVWILPQBTINJ-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.09
Rot. Bonds4

About methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate

methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate (PubChem CID 58928118) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate
PubChem CID58928118
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Namemethyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(COS(C)(=O)=O)CCCCC1
InChIInChI=1S/C10H18O5S/c1-14-9(11)10(6-4-3-5-7-10)8-15-16(2,12)13/h3-8H2,1-2H3
InChIKeySXWVWILPQBTINJ-UHFFFAOYSA-N
XLogP1.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.09
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 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate (CID 58928118) is methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate is COC(=O)C1(COS(C)(=O)=O)CCCCC1.
What is the InChIKey of methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate?
The InChIKey is SXWVWILPQBTINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-14-9(11)10(6-4-3-5-7-10)8-15-16(2,12)13/h3-8H2,1-2H3.
What are the key properties of methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate?
methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58928118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).