trans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate

C7H11ClO4S — CID 98115809

IUPACtrans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H]1S(=O)(=O)Cl
InChIInChI=1S/C7H11ClO4S/c1-12-7(9)5-3-2-4-6(5)13(8,10)11/h5-6H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyAXFYZSWSTCZCQT-WDSKDSINSA-N
MW226.68 g/mol
LogP0.90
Rot. Bonds2

About trans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate

trans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate (PubChem CID 98115809) has the molecular formula C7H11ClO4S and a molecular weight of 226.68 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate
PubChem CID98115809
Molecular FormulaC7H11ClO4S
Molecular Weight226.68 g/mol
Exact Mass226.01
IUPAC Nametrans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H]1S(=O)(=O)Cl
InChIInChI=1S/C7H11ClO4S/c1-12-7(9)5-3-2-4-6(5)13(8,10)11/h5-6H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyAXFYZSWSTCZCQT-WDSKDSINSA-N
XLogP0.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate (CID 98115809) is trans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate is COC(=O)[C@H]1CCC[C@@H]1S(=O)(=O)Cl.
What is the InChIKey of trans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate?
The InChIKey is AXFYZSWSTCZCQT-WDSKDSINSA-N. The full InChI is InChI=1S/C7H11ClO4S/c1-12-7(9)5-3-2-4-6(5)13(8,10)11/h5-6H,2-4H2,1H3/t5-,6-/m0/s1.
What are the key properties of trans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate?
trans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate has a molecular weight of 226.68 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate is sourced from PubChem (CID 98115809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).