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

C7H16AlNO4S — CID 173293073

IUPACalumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.[AlH3]
InChIInChI=1S/C7H13NO4S.Al.3H/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);;;;
InChIKeyUILNURRIHYIFHN-UHFFFAOYSA-N
MW237.26 g/mol
LogP-1.23
Rot. Bonds4

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

alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 173293073) has the molecular formula C7H16AlNO4S and a molecular weight of 237.26 g/mol. Its IUPAC name is alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Namealumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
PubChem CID173293073
Molecular FormulaC7H16AlNO4S
Molecular Weight237.26 g/mol
Exact Mass237.06
IUPAC Namealumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.[AlH3]
InChIInChI=1S/C7H13NO4S.Al.3H/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);;;;
InChIKeyUILNURRIHYIFHN-UHFFFAOYSA-N
XLogP-1.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-1.23
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

2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
CID 157315544
3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 131740959
butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87377360
deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175771055
2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87837831
[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 154084381
carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid
CID 175545779
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751

Frequently Asked Questions

What is the IUPAC name of alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The IUPAC name of alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (CID 173293073) is alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is C=CC(=O)NC(C)(C)CS(=O)(=O)O.[AlH3].
What is the InChIKey of alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is UILNURRIHYIFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.Al.3H/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 alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 237.26 g/mol, XLogP of -1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 173293073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).