acetic acid;methanamine;2-methylpropane-1-sulfonic acid

C7H19NO5S — CID 174998027

IUPACacetic acid;methanamine;2-methylpropane-1-sulfonic acid
SMILESCC(=O)O.CC(C)CS(=O)(=O)O.CN
InChIInChI=1S/C4H10O3S.C2H4O2.CH5N/c1-4(2)3-8(5,6)7;1-2(3)4;1-2/h4H,3H2,1-2H3,(H,5,6,7);1H3,(H,3,4);2H2,1H3
InChIKeyFJBANNJVODEUTF-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.20
Rot. Bonds2

About acetic acid;methanamine;2-methylpropane-1-sulfonic acid

acetic acid;methanamine;2-methylpropane-1-sulfonic acid (PubChem CID 174998027) has the molecular formula C7H19NO5S and a molecular weight of 229.30 g/mol. Its IUPAC name is acetic acid;methanamine;2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Nameacetic acid;methanamine;2-methylpropane-1-sulfonic acid
PubChem CID174998027
Molecular FormulaC7H19NO5S
Molecular Weight229.30 g/mol
Exact Mass229.10
IUPAC Nameacetic acid;methanamine;2-methylpropane-1-sulfonic acid
SMILESCC(=O)O.CC(C)CS(=O)(=O)O.CN
InChIInChI=1S/C4H10O3S.C2H4O2.CH5N/c1-4(2)3-8(5,6)7;1-2(3)4;1-2/h4H,3H2,1-2H3,(H,5,6,7);1H3,(H,3,4);2H2,1H3
InChIKeyFJBANNJVODEUTF-UHFFFAOYSA-N
XLogP0.20
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methanamine;2-methylpropane-1-sulfonic acid
CID 172748561
2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid
CID 175591238
2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide
CID 157185498
2-methyl-3-oxobutane-1-sulfonic acid
CID 174550329
3-amino-2-methyl-4-sulfobutanoic acid
CID 21141328
decan-2-amine;2-methylpropane-1-sulfonic acid
CID 161374900
(2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid
CID 10241774
2,3-dimethyl-4-sulfobutanoic acid
CID 82254181
acetic acid;sulfuric acid
CID 158118264
acetic acid;sulfuric acid
CID 172861121
acetic acid;sulfuric acid
CID 157312003
acetic acid;copper;2-methylpropan-1-amine
CID 88782115

Frequently Asked Questions

What is the IUPAC name of acetic acid;methanamine;2-methylpropane-1-sulfonic acid?
The IUPAC name of acetic acid;methanamine;2-methylpropane-1-sulfonic acid (CID 174998027) is acetic acid;methanamine;2-methylpropane-1-sulfonic acid.
What is the SMILES notation for acetic acid;methanamine;2-methylpropane-1-sulfonic acid?
The canonical SMILES for acetic acid;methanamine;2-methylpropane-1-sulfonic acid is CC(=O)O.CC(C)CS(=O)(=O)O.CN.
What is the InChIKey of acetic acid;methanamine;2-methylpropane-1-sulfonic acid?
The InChIKey is FJBANNJVODEUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S.C2H4O2.CH5N/c1-4(2)3-8(5,6)7;1-2(3)4;1-2/h4H,3H2,1-2H3,(H,5,6,7);1H3,(H,3,4);2H2,1H3.
What are the key properties of acetic acid;methanamine;2-methylpropane-1-sulfonic acid?
acetic acid;methanamine;2-methylpropane-1-sulfonic acid has a molecular weight of 229.30 g/mol, XLogP of 0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methanamine;2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 174998027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).