2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonic acid

C10H19NO4S — CID 10399818

IUPAC2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonic acid
SMILESCC1(C)C(C(=O)NCCS(=O)(=O)O)C1(C)C
InChIInChI=1S/C10H19NO4S/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)
InChIKeyXHSVMARBHPKFDH-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.67
Rot. Bonds4

About 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonic acid

2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonic acid (PubChem CID 10399818) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonic acid
PubChem CID10399818
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonic acid
SMILESCC1(C)C(C(=O)NCCS(=O)(=O)O)C1(C)C
InChIInChI=1S/C10H19NO4S/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)
InChIKeyXHSVMARBHPKFDH-UHFFFAOYSA-N
XLogP0.67
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonic acid (CID 10399818) is 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonic acid is CC1(C)C(C(=O)NCCS(=O)(=O)O)C1(C)C.
What is the InChIKey of 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonic acid?
The InChIKey is XHSVMARBHPKFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/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).
What are the key properties of 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonic acid?
2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonic acid has a molecular weight of 249.33 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]ethanesulfonic acid is sourced from PubChem (CID 10399818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).