methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate

C9H15ClO4S — CID 137393791

IUPACmethyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CS(=O)(=O)Cl)CC1
InChIInChI=1S/C9H15ClO4S/c1-14-9(11)8-4-2-7(3-5-8)6-15(10,12)13/h7-8H,2-6H2,1H3
InChIKeyFFNOUFNJOKGWFP-UHFFFAOYSA-N
MW254.73 g/mol
LogP1.53
Rot. Bonds3

About methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate

methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate (PubChem CID 137393791) has the molecular formula C9H15ClO4S and a molecular weight of 254.73 g/mol. Its IUPAC name is methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate
PubChem CID137393791
Molecular FormulaC9H15ClO4S
Molecular Weight254.73 g/mol
Exact Mass254.04
IUPAC Namemethyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CS(=O)(=O)Cl)CC1
InChIInChI=1S/C9H15ClO4S/c1-14-9(11)8-4-2-7(3-5-8)6-15(10,12)13/h7-8H,2-6H2,1H3
InChIKeyFFNOUFNJOKGWFP-UHFFFAOYSA-N
XLogP1.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.73
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid
CID 146591090
[4-(ethylsulfonylmethyl)cyclohexyl]methanol;methane;methyl 4-(ethylsulfonylmethyl)cyclohexane-1-carboxylate
CID 167579871
methyl 4-(bromomethyl)cyclohexane-1-carboxylate
CID 19688454
methyl 4-(nitrosomethyl)cyclohexane-1-carboxylate
CID 123916725
methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70376540
cis-methyl (1R,3S)-3-ethylcyclopentane-1-carboxylate
CID 129368474
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 4-[4-(methoxymethyl)cyclohexyl]cyclohexane-1-carboxylate
CID 70500440
methyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate
CID 140602376
methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate
CID 142000663
methyl 4-(2-cyclopentyl-2-oxoethyl)cyclohexane-1-carboxylate
CID 130283512

Frequently Asked Questions

What is the IUPAC name of methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate (CID 137393791) is methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate is COC(=O)C1CCC(CS(=O)(=O)Cl)CC1.
What is the InChIKey of methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate?
The InChIKey is FFNOUFNJOKGWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO4S/c1-14-9(11)8-4-2-7(3-5-8)6-15(10,12)13/h7-8H,2-6H2,1H3.
What are the key properties of methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate?
methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate has a molecular weight of 254.73 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 137393791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).