3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid

C5H15NO9P2S — CID 88769209

IUPAC3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H15NO9P2S/c1-6(3-2-4-18(13,14)15)5(16(7,8)9)17(10,11)12/h5H,2-4H2,1H3,(H2,7,8,9)(H2,10,11,12)(H,13,14,15)
InChIKeyBSRMCRMWDPLDRS-UHFFFAOYSA-N
MW327.19 g/mol
LogP-1.16
Rot. Bonds7

About 3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid

3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid (PubChem CID 88769209) has the molecular formula C5H15NO9P2S and a molecular weight of 327.19 g/mol. Its IUPAC name is 3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid
PubChem CID88769209
Molecular FormulaC5H15NO9P2S
Molecular Weight327.19 g/mol
Exact Mass326.99
IUPAC Name3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H15NO9P2S/c1-6(3-2-4-18(13,14)15)5(16(7,8)9)17(10,11)12/h5H,2-4H2,1H3,(H2,7,8,9)(H2,10,11,12)(H,13,14,15)
InChIKeyBSRMCRMWDPLDRS-UHFFFAOYSA-N
XLogP-1.16
TPSA172.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 5-1.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid
CID 58598637
3-phosphonopropane-1-sulfonic acid;zirconium
CID 88753300
3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid
CID 57223750
3-[methyl(pentyl)amino]propane-1-sulfonic acid
CID 90277670
3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid
CID 90429262
3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222
3-[hydroxy(propyl)amino]propane-1-sulfonic acid
CID 23169120
4-[ethyl(methyl)amino]butane-1-sulfonic acid
CID 54170447
2-[butan-2-yl(methyl)amino]ethanesulfonic acid
CID 170225415
3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid
CID 141074185
octane-1,8-disulfonic acid
CID 18172926
CID 88853027
CID 88853027

Frequently Asked Questions

What is the IUPAC name of 3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid (CID 88769209) is 3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid is CN(CCCS(=O)(=O)O)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid?
The InChIKey is BSRMCRMWDPLDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15NO9P2S/c1-6(3-2-4-18(13,14)15)5(16(7,8)9)17(10,11)12/h5H,2-4H2,1H3,(H2,7,8,9)(H2,10,11,12)(H,13,14,15).
What are the key properties of 3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid?
3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid has a molecular weight of 327.19 g/mol, XLogP of -1.16, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 88769209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).