sodium 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonate

C10H18NNaO4S — CID 23709648

IUPACsodium 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonate
SMILESCC1(C)C(C(=O)NCCS(=O)(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C10H19NO4S.Na/c1-9(2)7(10(9,3)4)8(12)11-5-6-16(13,14)15;/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyLGKFZMHXVWCWFZ-UHFFFAOYSA-M
MW271.31 g/mol
LogP-2.67
Rot. Bonds4

About sodium 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonate

sodium 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonate (PubChem CID 23709648) has the molecular formula C10H18NNaO4S and a molecular weight of 271.31 g/mol. Its IUPAC name is sodium 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonate
PubChem CID23709648
Molecular FormulaC10H18NNaO4S
Molecular Weight271.31 g/mol
Exact Mass271.09
IUPAC Namesodium 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonate
SMILESCC1(C)C(C(=O)NCCS(=O)(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C10H19NO4S.Na/c1-9(2)7(10(9,3)4)8(12)11-5-6-16(13,14)15;/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyLGKFZMHXVWCWFZ-UHFFFAOYSA-M
XLogP-2.67
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 5-2.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonate?
The IUPAC name of sodium 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonate (CID 23709648) is sodium 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonate?
The canonical SMILES for sodium 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonate is CC1(C)C(C(=O)NCCS(=O)(=O)[O-])C1(C)C.[Na+].
What is the InChIKey of sodium 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonate?
The InChIKey is LGKFZMHXVWCWFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19NO4S.Na/c1-9(2)7(10(9,3)4)8(12)11-5-6-16(13,14)15;/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonate?
sodium 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonate has a molecular weight of 271.31 g/mol, XLogP of -2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonate is sourced from PubChem (CID 23709648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).