sodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate

C7H12NNaO3S — CID 169053030

IUPACsodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate
SMILESCC1(C)[C@@H]2C(S(=O)(=O)[O-])NC[C@@H]21.[Na+]
InChIInChI=1S/C7H13NO3S.Na/c1-7(2)4-3-8-6(5(4)7)12(9,10)11;/h4-6,8H,3H2,1-2H3,(H,9,10,11);/q;+1/p-1/t4-,5-,6?;/m0./s1
InChIKeyVHBJAACWNUGGKA-GMOHXZSCSA-M
MW213.23 g/mol
LogP-3.26
Rot. Bonds1

About sodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate

sodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate (PubChem CID 169053030) has the molecular formula C7H12NNaO3S and a molecular weight of 213.23 g/mol. Its IUPAC name is sodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate.

Molecular Properties

Compound Namesodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate
PubChem CID169053030
Molecular FormulaC7H12NNaO3S
Molecular Weight213.23 g/mol
Exact Mass213.04
IUPAC Namesodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate
SMILESCC1(C)[C@@H]2C(S(=O)(=O)[O-])NC[C@@H]21.[Na+]
InChIInChI=1S/C7H13NO3S.Na/c1-7(2)4-3-8-6(5(4)7)12(9,10)11;/h4-6,8H,3H2,1-2H3,(H,9,10,11);/q;+1/p-1/t4-,5-,6?;/m0./s1
InChIKeyVHBJAACWNUGGKA-GMOHXZSCSA-M
XLogP-3.26
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-3.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate with MolForge

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Related Compounds

(2S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 91535472
6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride
CID 168878796
(1R,2S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;hydrochloride
CID 163342230
(1R,2S,5S)-N,6,6-trimethyl-N-oxido-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 174243631
[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
CID 59551331
(2R,3S)-2-methyl-3-methylsulfonylazetidine
CID 175984932
(1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane
CID 58605767
sodium 2,2-diaminocyclobutane-1-sulfonate
CID 88688595
2,2,3,3,4,4-hexafluorocyclopentane-1-sulfonate
CID 140609706
(2R,3R)-2-methyl-3-(methylsulfonylmethyl)azetidine
CID 155290058
(2R,3S)-2-methylazetidin-3-ol;hydrochloride
CID 134691791
(3R)-2,3-dimethylazetidine
CID 154523082

Frequently Asked Questions

What is the IUPAC name of sodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate?
The IUPAC name of sodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate (CID 169053030) is sodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate.
What is the SMILES notation for sodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate?
The canonical SMILES for sodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate is CC1(C)[C@@H]2C(S(=O)(=O)[O-])NC[C@@H]21.[Na+].
What is the InChIKey of sodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate?
The InChIKey is VHBJAACWNUGGKA-GMOHXZSCSA-M. The full InChI is InChI=1S/C7H13NO3S.Na/c1-7(2)4-3-8-6(5(4)7)12(9,10)11;/h4-6,8H,3H2,1-2H3,(H,9,10,11);/q;+1/p-1/t4-,5-,6?;/m0./s1.
What are the key properties of sodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate?
sodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate has a molecular weight of 213.23 g/mol, XLogP of -3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate is sourced from PubChem (CID 169053030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).