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

C7H17NO6S — CID 141386572

IUPAC2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.O.O
InChIInChI=1S/C7H13NO4S.2H2O/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);2*1H2
InChIKeyBSWGYYASFKZJFY-UHFFFAOYSA-N
MW243.28 g/mol
LogP-1.69
Rot. Bonds4

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

2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate (PubChem CID 141386572) has the molecular formula C7H17NO6S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate.

Molecular Properties

Compound Name2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
PubChem CID141386572
Molecular FormulaC7H17NO6S
Molecular Weight243.28 g/mol
Exact Mass243.08
IUPAC Name2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.O.O
InChIInChI=1S/C7H13NO4S.2H2O/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);2*1H2
InChIKeyBSWGYYASFKZJFY-UHFFFAOYSA-N
XLogP-1.69
TPSA146.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 5-1.69
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate?
The IUPAC name of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate (CID 141386572) is 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate.
What is the SMILES notation for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate?
The canonical SMILES for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate is C=CC(=O)NC(C)(C)CS(=O)(=O)O.O.O.
What is the InChIKey of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate?
The InChIKey is BSWGYYASFKZJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.2H2O/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);2*1H2.
What are the key properties of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate?
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate has a molecular weight of 243.28 g/mol, XLogP of -1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate is sourced from PubChem (CID 141386572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).