methyl 2-chlorosulfonylcyclohexane-1-carboxylate

C8H13ClO4S — CID 75480350

IUPACmethyl 2-chlorosulfonylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1S(=O)(=O)Cl
InChIInChI=1S/C8H13ClO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h6-7H,2-5H2,1H3
InChIKeyLSDFFWKOHJPAMC-UHFFFAOYSA-N
MW240.71 g/mol
LogP1.29
Rot. Bonds2

About methyl 2-chlorosulfonylcyclohexane-1-carboxylate

methyl 2-chlorosulfonylcyclohexane-1-carboxylate (PubChem CID 75480350) has the molecular formula C8H13ClO4S and a molecular weight of 240.71 g/mol. Its IUPAC name is methyl 2-chlorosulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-chlorosulfonylcyclohexane-1-carboxylate
PubChem CID75480350
Molecular FormulaC8H13ClO4S
Molecular Weight240.71 g/mol
Exact Mass240.02
IUPAC Namemethyl 2-chlorosulfonylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1S(=O)(=O)Cl
InChIInChI=1S/C8H13ClO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h6-7H,2-5H2,1H3
InChIKeyLSDFFWKOHJPAMC-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chlorosulfonylcyclohexane-1-carboxylate?
The IUPAC name of methyl 2-chlorosulfonylcyclohexane-1-carboxylate (CID 75480350) is methyl 2-chlorosulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-chlorosulfonylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-chlorosulfonylcyclohexane-1-carboxylate is COC(=O)C1CCCCC1S(=O)(=O)Cl.
What is the InChIKey of methyl 2-chlorosulfonylcyclohexane-1-carboxylate?
The InChIKey is LSDFFWKOHJPAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-chlorosulfonylcyclohexane-1-carboxylate?
methyl 2-chlorosulfonylcyclohexane-1-carboxylate has a molecular weight of 240.71 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chlorosulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 75480350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).