methyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate

C10H18O4S — CID 58928089

IUPACmethyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CS(C)(=O)=O)CCCCC1
InChIInChI=1S/C10H18O4S/c1-14-9(11)10(8-15(2,12)13)6-4-3-5-7-10/h3-8H2,1-2H3
InChIKeyQNWBRELSWZMKST-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.15
Rot. Bonds3

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

methyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate (PubChem CID 58928089) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is methyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate
PubChem CID58928089
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Namemethyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CS(C)(=O)=O)CCCCC1
InChIInChI=1S/C10H18O4S/c1-14-9(11)10(8-15(2,12)13)6-4-3-5-7-10/h3-8H2,1-2H3
InChIKeyQNWBRELSWZMKST-UHFFFAOYSA-N
XLogP1.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 58815103
Methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate
CID 70881665
Methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate
CID 89380494
Methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 117754912
Ethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate
CID 134891161
Ethyl 1-(chloromethylsulfonyl)cyclohexane-1-carboxylate
CID 134891173
Methyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate
CID 84815006
Methyl 3-(cyclopentylmethyl)-4-fluoro-1,1-dioxothiane-3-carboxylate
CID 84815008
Methyl 1-[(fluorosulfonyl)methyl]cyclohexane-1-carboxylate
CID 165453361
Methyl 7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoate
CID 10293795
Ethyl 1-(2-sulfamoylethyl)cyclohexane-1-carboxylate
CID 18988135
Methyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate
CID 21317588

Frequently Asked Questions

What is the IUPAC name of methyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate (CID 58928089) is methyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate is COC(=O)C1(CS(C)(=O)=O)CCCCC1.
What is the InChIKey of methyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate?
The InChIKey is QNWBRELSWZMKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-14-9(11)10(8-15(2,12)13)6-4-3-5-7-10/h3-8H2,1-2H3.
What are the key properties of methyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate?
methyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate has a molecular weight of 234.32 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58928089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).