3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid

C8H21N2O5PS2 — CID 59745211

IUPAC3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCCS(=O)(=O)CCCNP
InChIInChI=1S/C8H21N2O5PS2/c11-17(12,6-2-4-10-16)8-5-9-3-1-7-18(13,14)15/h9-10H,1-8,16H2,(H,13,14,15)
InChIKeyTZLXZZWSXYFLRR-UHFFFAOYSA-N
MW320.37 g/mol
LogP-0.96
Rot. Bonds11

About 3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid

3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid (PubChem CID 59745211) has the molecular formula C8H21N2O5PS2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid
PubChem CID59745211
Molecular FormulaC8H21N2O5PS2
Molecular Weight320.37 g/mol
Exact Mass320.06
IUPAC Name3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCCS(=O)(=O)CCCNP
InChIInChI=1S/C8H21N2O5PS2/c11-17(12,6-2-4-10-16)8-5-9-3-1-7-18(13,14)15/h9-10H,1-8,16H2,(H,13,14,15)
InChIKeyTZLXZZWSXYFLRR-UHFFFAOYSA-N
XLogP-0.96
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethylamino)propane-1-sulfonic acid;azane
CID 175205538
3-(6-chlorohexylamino)propane-1-sulfonic acid
CID 150387365
3-(17-aminoheptadecylamino)propane-1-sulfonic acid
CID 88797991
5-(2-hydroxyethylamino)pentane-1-sulfonic acid
CID 20545792
4-formamidobutane-1-sulfonic acid
CID 87328027
2-(3-aminopropylamino)ethanesulfonic acid;azane
CID 174955482
2-(decylamino)ethanesulfonic acid
CID 13089902
4-(17-aminoheptadecylamino)butane-1-sulfonic acid
CID 21316228
3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid
CID 172808172
3-(2-acetyloxyethylamino)propane-1-sulfonic acid
CID 12643429
3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid
CID 138690579
2-[2-(butylamino)ethylsulfonyl]ethyl hydrogen sulfate
CID 88680588

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid (CID 59745211) is 3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid is O=S(=O)(O)CCCNCCS(=O)(=O)CCCNP.
What is the InChIKey of 3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid?
The InChIKey is TZLXZZWSXYFLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N2O5PS2/c11-17(12,6-2-4-10-16)8-5-9-3-1-7-18(13,14)15/h9-10H,1-8,16H2,(H,13,14,15).
What are the key properties of 3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid?
3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid has a molecular weight of 320.37 g/mol, XLogP of -0.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid is sourced from PubChem (CID 59745211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).