2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate

C7H15NO5S — CID 141274766

IUPAC2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate
SMILESC=CC(=O)NC(C(C)C)S(=O)(=O)O.O
InChIInChI=1S/C7H13NO4S.H2O/c1-4-6(9)8-7(5(2)3)13(10,11)12;/h4-5,7H,1H2,2-3H3,(H,8,9)(H,10,11,12);1H2
InChIKeyZJDZFHFNXYPQEF-UHFFFAOYSA-N
MW225.27 g/mol
LogP-0.67
Rot. Bonds4

About 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate

2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate (PubChem CID 141274766) has the molecular formula C7H15NO5S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate.

Molecular Properties

Compound Name2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate
PubChem CID141274766
Molecular FormulaC7H15NO5S
Molecular Weight225.27 g/mol
Exact Mass225.07
IUPAC Name2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate
SMILESC=CC(=O)NC(C(C)C)S(=O)(=O)O.O
InChIInChI=1S/C7H13NO4S.H2O/c1-4-6(9)8-7(5(2)3)13(10,11)12;/h4-5,7H,1H2,2-3H3,(H,8,9)(H,10,11,12);1H2
InChIKeyZJDZFHFNXYPQEF-UHFFFAOYSA-N
XLogP-0.67
TPSA114.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

azane;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173264796
sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate
CID 139819058
2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87477027
2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid
CID 139983159
1-(prop-2-enoylamino)ethanesulfonic acid
CID 18361641
deuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate
CID 87563300
azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 174724043
2-ethenylsulfonylpropan-2-yl 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate
CID 88714039
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905
sodium N-propan-2-ylprop-2-enamide
CID 19004870
potassium 1-(prop-2-enoylamino)ethanesulfonate
CID 87553274
sodium;hydride;N-propan-2-ylprop-2-enamide
CID 173347226

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate?
The IUPAC name of 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate (CID 141274766) is 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate.
What is the SMILES notation for 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate?
The canonical SMILES for 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate is C=CC(=O)NC(C(C)C)S(=O)(=O)O.O.
What is the InChIKey of 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate?
The InChIKey is ZJDZFHFNXYPQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.H2O/c1-4-6(9)8-7(5(2)3)13(10,11)12;/h4-5,7H,1H2,2-3H3,(H,8,9)(H,10,11,12);1H2.
What are the key properties of 2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate?
2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate has a molecular weight of 225.27 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-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate is sourced from PubChem (CID 141274766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).