2-methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate

C7H13NO4S — CID 177423934

IUPAC2-methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate
SMILESC=CC(=O)[NH2+]C(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)
InChIKeyXHZPRMZZQOIPDS-UHFFFAOYSA-N
MW207.25 g/mol
LogP-1.41
Rot. Bonds4

About 2-methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate

2-methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate (PubChem CID 177423934) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate.

Molecular Properties

Compound Name2-methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate
PubChem CID177423934
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate
SMILESC=CC(=O)[NH2+]C(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)
InChIKeyXHZPRMZZQOIPDS-UHFFFAOYSA-N
XLogP-1.41
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate?
The IUPAC name of 2-methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate (CID 177423934) is 2-methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate.
What is the SMILES notation for 2-methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate?
The canonical SMILES for 2-methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate is C=CC(=O)[NH2+]C(C)(C)CS(=O)(=O)[O-].
What is the InChIKey of 2-methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate?
The InChIKey is XHZPRMZZQOIPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12).
What are the key properties of 2-methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate?
2-methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate has a molecular weight of 207.25 g/mol, XLogP of -1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate is sourced from PubChem (CID 177423934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).