cis-methyl (1R,2R)-2-chlorosulfonylcyclobutane-1-carboxylate

C6H9ClO4S — CID 86812258

IUPACcis-methyl (1R,2R)-2-chlorosulfonylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]1S(=O)(=O)Cl
InChIInChI=1S/C6H9ClO4S/c1-11-6(8)4-2-3-5(4)12(7,9)10/h4-5H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyXSEPQMRTNQIYLC-CRCLSJGQSA-N
MW212.65 g/mol
LogP0.51
Rot. Bonds2

About cis-methyl (1R,2R)-2-chlorosulfonylcyclobutane-1-carboxylate

cis-methyl (1R,2R)-2-chlorosulfonylcyclobutane-1-carboxylate (PubChem CID 86812258) has the molecular formula C6H9ClO4S and a molecular weight of 212.65 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-chlorosulfonylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-chlorosulfonylcyclobutane-1-carboxylate
PubChem CID86812258
Molecular FormulaC6H9ClO4S
Molecular Weight212.65 g/mol
Exact Mass211.99
IUPAC Namecis-methyl (1R,2R)-2-chlorosulfonylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]1S(=O)(=O)Cl
InChIInChI=1S/C6H9ClO4S/c1-11-6(8)4-2-3-5(4)12(7,9)10/h4-5H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyXSEPQMRTNQIYLC-CRCLSJGQSA-N
XLogP0.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.65
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate
CID 98115809
methyl 2-chlorosulfonylcyclopentane-1-carboxylate
CID 83853182
cis-methyl (1S,2S)-2-fluorosulfonylcyclobutane-1-carboxylate
CID 165459369
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid
CID 134222553
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl 2-(propan-2-ylsulfamoyl)cyclopentane-1-carboxylate
CID 103342116
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
methyl 2-[cyclobutyl(methyl)sulfamoyl]cyclopentane-1-carboxylate
CID 103343467

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-chlorosulfonylcyclobutane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-chlorosulfonylcyclobutane-1-carboxylate (CID 86812258) is cis-methyl (1R,2R)-2-chlorosulfonylcyclobutane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-chlorosulfonylcyclobutane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-chlorosulfonylcyclobutane-1-carboxylate is COC(=O)[C@H]1CC[C@H]1S(=O)(=O)Cl.
What is the InChIKey of cis-methyl (1R,2R)-2-chlorosulfonylcyclobutane-1-carboxylate?
The InChIKey is XSEPQMRTNQIYLC-CRCLSJGQSA-N. The full InChI is InChI=1S/C6H9ClO4S/c1-11-6(8)4-2-3-5(4)12(7,9)10/h4-5H,2-3H2,1H3/t4-,5+/m0/s1.
What are the key properties of cis-methyl (1R,2R)-2-chlorosulfonylcyclobutane-1-carboxylate?
cis-methyl (1R,2R)-2-chlorosulfonylcyclobutane-1-carboxylate has a molecular weight of 212.65 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-chlorosulfonylcyclobutane-1-carboxylate is sourced from PubChem (CID 86812258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).