3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid

C12H20N2O6S2 — CID 18324633

IUPAC3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid
SMILESNc1ccc(N)c(CCCS(=O)(=O)O)c1CCCS(=O)(=O)O
InChIInChI=1S/C12H20N2O6S2/c13-11-5-6-12(14)10(4-2-8-22(18,19)20)9(11)3-1-7-21(15,16)17/h5-6H,1-4,7-8,13-14H2,(H,15,16,17)(H,18,19,20)
InChIKeyASITUUHZTALBTG-UHFFFAOYSA-N
MW352.43 g/mol
LogP0.49
Rot. Bonds8

About 3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid

3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid (PubChem CID 18324633) has the molecular formula C12H20N2O6S2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid
PubChem CID18324633
Molecular FormulaC12H20N2O6S2
Molecular Weight352.43 g/mol
Exact Mass352.08
IUPAC Name3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid
SMILESNc1ccc(N)c(CCCS(=O)(=O)O)c1CCCS(=O)(=O)O
InChIInChI=1S/C12H20N2O6S2/c13-11-5-6-12(14)10(4-2-8-22(18,19)20)9(11)3-1-7-21(15,16)17/h5-6H,1-4,7-8,13-14H2,(H,15,16,17)(H,18,19,20)
InChIKeyASITUUHZTALBTG-UHFFFAOYSA-N
XLogP0.49
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 101366071
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CID 87801899
pentane-1,5-disulfonic acid;hydrate
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3-pyridin-4-ylpropane-1-sulfonic acid
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3-(2-sulfamoylphenyl)propane-1-sulfonic acid
CID 173385405
4-(2-aminophenoxy)butane-1-sulfonic acid
CID 18954137
2,3-dihexylbenzene-1,4-diamine
CID 18324632
octane-1,8-disulfonic acid
CID 18172926
CID 88853027
CID 88853027
12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid
CID 20541438
10-phenyldecane-1-sulfonic acid
CID 58984189
methanamine;pentane-1-sulfonic acid
CID 87578509

Frequently Asked Questions

What is the IUPAC name of 3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid?
The IUPAC name of 3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid (CID 18324633) is 3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid is Nc1ccc(N)c(CCCS(=O)(=O)O)c1CCCS(=O)(=O)O.
What is the InChIKey of 3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid?
The InChIKey is ASITUUHZTALBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6S2/c13-11-5-6-12(14)10(4-2-8-22(18,19)20)9(11)3-1-7-21(15,16)17/h5-6H,1-4,7-8,13-14H2,(H,15,16,17)(H,18,19,20).
What are the key properties of 3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid?
3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid has a molecular weight of 352.43 g/mol, XLogP of 0.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 18324633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).