3-amino-3,3-diphosphonopropane-1-sulfonic acid

C3H11NO9P2S — CID 18756970

IUPAC3-amino-3,3-diphosphonopropane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H11NO9P2S/c4-3(14(5,6)7,15(8,9)10)1-2-16(11,12)13/h1-2,4H2,(H2,5,6,7)(H2,8,9,10)(H,11,12,13)
InChIKeyOXDOWNCPFMWDJG-UHFFFAOYSA-N
MW299.13 g/mol
LogP-1.77
Rot. Bonds5

About 3-amino-3,3-diphosphonopropane-1-sulfonic acid

3-amino-3,3-diphosphonopropane-1-sulfonic acid (PubChem CID 18756970) has the molecular formula C3H11NO9P2S and a molecular weight of 299.13 g/mol. Its IUPAC name is 3-amino-3,3-diphosphonopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-3,3-diphosphonopropane-1-sulfonic acid
PubChem CID18756970
Molecular FormulaC3H11NO9P2S
Molecular Weight299.13 g/mol
Exact Mass298.96
IUPAC Name3-amino-3,3-diphosphonopropane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H11NO9P2S/c4-3(14(5,6)7,15(8,9)10)1-2-16(11,12)13/h1-2,4H2,(H2,5,6,7)(H2,8,9,10)(H,11,12,13)
InChIKeyOXDOWNCPFMWDJG-UHFFFAOYSA-N
XLogP-1.77
TPSA195.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.13
LogP ≤ 5-1.77
H-Bond Donors ≤ 56
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

[1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid
CID 59034102
2-aminoethanesulfonic acid;phosphoric acid
CID 174528492
5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid
CID 19091195
3,3-dimethylbutane-1-sulfonic acid
CID 4293192
3-phosphonopropane-1-sulfonic acid;zirconium
CID 88753300
calcium;ethane-1,2-disulfonic acid;hydride
CID 173073207
2-aminoethanesulfonic acid;iron
CID 174379186
2-aminoethanesulfonic acid;λ2-plumbane
CID 173327992
Ethanesulfonic acid,2-amino-, sodium salt (1:1)
CID 53471337
2,5-diaminopentan-2-ylphosphonic acid
CID 86124340
(2-amino-1-chloropropan-2-yl)phosphonic acid
CID 87518546
2-aminoethanesulfonic acid;deuterium monohydride
CID 175205944

Frequently Asked Questions

What is the IUPAC name of 3-amino-3,3-diphosphonopropane-1-sulfonic acid?
The IUPAC name of 3-amino-3,3-diphosphonopropane-1-sulfonic acid (CID 18756970) is 3-amino-3,3-diphosphonopropane-1-sulfonic acid.
What is the SMILES notation for 3-amino-3,3-diphosphonopropane-1-sulfonic acid?
The canonical SMILES for 3-amino-3,3-diphosphonopropane-1-sulfonic acid is NC(CCS(=O)(=O)O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 3-amino-3,3-diphosphonopropane-1-sulfonic acid?
The InChIKey is OXDOWNCPFMWDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H11NO9P2S/c4-3(14(5,6)7,15(8,9)10)1-2-16(11,12)13/h1-2,4H2,(H2,5,6,7)(H2,8,9,10)(H,11,12,13).
What are the key properties of 3-amino-3,3-diphosphonopropane-1-sulfonic acid?
3-amino-3,3-diphosphonopropane-1-sulfonic acid has a molecular weight of 299.13 g/mol, XLogP of -1.77, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3,3-diphosphonopropane-1-sulfonic acid is sourced from PubChem (CID 18756970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).