methyl 1-chlorosulfonylcyclohexane-1-carboxylate

C8H13ClO4S — CID 119028472

IUPACmethyl 1-chlorosulfonylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)Cl)CCCCC1
InChIInChI=1S/C8H13ClO4S/c1-13-7(10)8(14(9,11)12)5-3-2-4-6-8/h2-6H2,1H3
InChIKeyOMHMGWLPIWVEGR-UHFFFAOYSA-N
MW240.71 g/mol
LogP1.43
Rot. Bonds2

About methyl 1-chlorosulfonylcyclohexane-1-carboxylate

methyl 1-chlorosulfonylcyclohexane-1-carboxylate (PubChem CID 119028472) has the molecular formula C8H13ClO4S and a molecular weight of 240.71 g/mol. Its IUPAC name is methyl 1-chlorosulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-chlorosulfonylcyclohexane-1-carboxylate
PubChem CID119028472
Molecular FormulaC8H13ClO4S
Molecular Weight240.71 g/mol
Exact Mass240.02
IUPAC Namemethyl 1-chlorosulfonylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)Cl)CCCCC1
InChIInChI=1S/C8H13ClO4S/c1-13-7(10)8(14(9,11)12)5-3-2-4-6-8/h2-6H2,1H3
InChIKeyOMHMGWLPIWVEGR-UHFFFAOYSA-N
XLogP1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.71
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-chlorosulfonylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-chlorosulfonylcyclohexane-1-carboxylate (CID 119028472) is methyl 1-chlorosulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-chlorosulfonylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-chlorosulfonylcyclohexane-1-carboxylate is COC(=O)C1(S(=O)(=O)Cl)CCCCC1.
What is the InChIKey of methyl 1-chlorosulfonylcyclohexane-1-carboxylate?
The InChIKey is OMHMGWLPIWVEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO4S/c1-13-7(10)8(14(9,11)12)5-3-2-4-6-8/h2-6H2,1H3.
What are the key properties of methyl 1-chlorosulfonylcyclohexane-1-carboxylate?
methyl 1-chlorosulfonylcyclohexane-1-carboxylate has a molecular weight of 240.71 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-chlorosulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 119028472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).