2-(prop-2-enoylamino)butane-1-sulfonate

C7H12NO4S- — CID 19690629

IUPAC2-(prop-2-enoylamino)butane-1-sulfonate
SMILESC=CC(=O)NC(CC)CS(=O)(=O)[O-]
InChIInChI=1S/C7H13NO4S/c1-3-6(5-13(10,11)12)8-7(9)4-2/h4,6H,2-3,5H2,1H3,(H,8,9)(H,10,11,12)/p-1
InChIKeyYQSVYZPYIXAYND-UHFFFAOYSA-M
MW206.24 g/mol
LogP-0.39
Rot. Bonds5

About 2-(prop-2-enoylamino)butane-1-sulfonate

2-(prop-2-enoylamino)butane-1-sulfonate (PubChem CID 19690629) has the molecular formula C7H12NO4S- and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(prop-2-enoylamino)butane-1-sulfonate.

Molecular Properties

Compound Name2-(prop-2-enoylamino)butane-1-sulfonate
PubChem CID19690629
Molecular FormulaC7H12NO4S-
Molecular Weight206.24 g/mol
Exact Mass206.05
IUPAC Name2-(prop-2-enoylamino)butane-1-sulfonate
SMILESC=CC(=O)NC(CC)CS(=O)(=O)[O-]
InChIInChI=1S/C7H13NO4S/c1-3-6(5-13(10,11)12)8-7(9)4-2/h4,6H,2-3,5H2,1H3,(H,8,9)(H,10,11,12)/p-1
InChIKeyYQSVYZPYIXAYND-UHFFFAOYSA-M
XLogP-0.39
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.39
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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Related Compounds

sodium 2-(prop-2-enoylamino)decane-1-sulfonate
CID 141391834
sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate
CID 23683370
N-tetradecan-3-ylprop-2-enamide
CID 54185556
N-[5-(prop-2-enoylamino)octan-3-yl]prop-2-enamide
CID 89197910
N-(6-aminohexan-3-yl)prop-2-enamide
CID 90258074
N-tridecan-5-ylprop-2-enamide
CID 141277245
2-(prop-2-enoylamino)undecane-1-sulfonic acid
CID 156701088
triethyl-[3-(prop-2-enoylamino)pentyl]azanium
CID 87943670
bis(prop-2-enoylamino)methanesulfonate
CID 140789014
sodium 1-(prop-2-enoylamino)tetradecane-1-sulfonate
CID 141482595
potassium 1-(prop-2-enoylamino)ethanesulfonate
CID 87553274
disodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide)
CID 159848023

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoylamino)butane-1-sulfonate?
The IUPAC name of 2-(prop-2-enoylamino)butane-1-sulfonate (CID 19690629) is 2-(prop-2-enoylamino)butane-1-sulfonate.
What is the SMILES notation for 2-(prop-2-enoylamino)butane-1-sulfonate?
The canonical SMILES for 2-(prop-2-enoylamino)butane-1-sulfonate is C=CC(=O)NC(CC)CS(=O)(=O)[O-].
What is the InChIKey of 2-(prop-2-enoylamino)butane-1-sulfonate?
The InChIKey is YQSVYZPYIXAYND-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4S/c1-3-6(5-13(10,11)12)8-7(9)4-2/h4,6H,2-3,5H2,1H3,(H,8,9)(H,10,11,12)/p-1.
What are the key properties of 2-(prop-2-enoylamino)butane-1-sulfonate?
2-(prop-2-enoylamino)butane-1-sulfonate has a molecular weight of 206.24 g/mol, XLogP of -0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoylamino)butane-1-sulfonate is sourced from PubChem (CID 19690629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).