carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate

C8H15NO4S — CID 162072286

IUPACcarbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)[O-].[CH3+]
InChIInChI=1S/C7H13NO4S.CH3/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);1H3/q;+1/p-1
InChIKeyZBGCENVTLGFSBX-UHFFFAOYSA-M
MW221.28 g/mol
LogP0.06
Rot. Bonds4

About carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate

carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (PubChem CID 162072286) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namecarbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
PubChem CID162072286
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namecarbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)[O-].[CH3+]
InChIInChI=1S/C7H13NO4S.CH3/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);1H3/q;+1/p-1
InChIKeyZBGCENVTLGFSBX-UHFFFAOYSA-M
XLogP0.06
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The IUPAC name of carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (CID 162072286) is carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.
What is the SMILES notation for carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The canonical SMILES for carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is C=CC(=O)NC(C)(C)CS(=O)(=O)[O-].[CH3+].
What is the InChIKey of carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The InChIKey is ZBGCENVTLGFSBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4S.CH3/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);1H3/q;+1/p-1.
What are the key properties of carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate has a molecular weight of 221.28 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is sourced from PubChem (CID 162072286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).