trans-(1S,2R)-2-sulfamoylcyclobutane-1-carboxylic acid

C5H9NO4S — CID 131098113

IUPACtrans-(1S,2R)-2-sulfamoylcyclobutane-1-carboxylic acid
SMILESNS(=O)(=O)[C@@H]1CC[C@H]1C(=O)O
InChIInChI=1S/C5H9NO4S/c6-11(9,10)4-2-1-3(4)5(7)8/h3-4H,1-2H2,(H,7,8)(H2,6,9,10)/t3-,4-/m1/s1
InChIKeyLJBVHKKFNJCCNM-QWWZWVQMSA-N
MW179.20 g/mol
LogP-0.86
Rot. Bonds2

About trans-(1S,2R)-2-sulfamoylcyclobutane-1-carboxylic acid

trans-(1S,2R)-2-sulfamoylcyclobutane-1-carboxylic acid (PubChem CID 131098113) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is trans-(1S,2R)-2-sulfamoylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-sulfamoylcyclobutane-1-carboxylic acid
PubChem CID131098113
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Nametrans-(1S,2R)-2-sulfamoylcyclobutane-1-carboxylic acid
SMILESNS(=O)(=O)[C@@H]1CC[C@H]1C(=O)O
InChIInChI=1S/C5H9NO4S/c6-11(9,10)4-2-1-3(4)5(7)8/h3-4H,1-2H2,(H,7,8)(H2,6,9,10)/t3-,4-/m1/s1
InChIKeyLJBVHKKFNJCCNM-QWWZWVQMSA-N
XLogP-0.86
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-sulfamoylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-sulfamoylcyclobutane-1-carboxylic acid (CID 131098113) is trans-(1S,2R)-2-sulfamoylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-sulfamoylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-sulfamoylcyclobutane-1-carboxylic acid is NS(=O)(=O)[C@@H]1CC[C@H]1C(=O)O.
What is the InChIKey of trans-(1S,2R)-2-sulfamoylcyclobutane-1-carboxylic acid?
The InChIKey is LJBVHKKFNJCCNM-QWWZWVQMSA-N. The full InChI is InChI=1S/C5H9NO4S/c6-11(9,10)4-2-1-3(4)5(7)8/h3-4H,1-2H2,(H,7,8)(H2,6,9,10)/t3-,4-/m1/s1.
What are the key properties of trans-(1S,2R)-2-sulfamoylcyclobutane-1-carboxylic acid?
trans-(1S,2R)-2-sulfamoylcyclobutane-1-carboxylic acid has a molecular weight of 179.20 g/mol, XLogP of -0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-sulfamoylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 131098113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).