3-anilinopropane-1,2-disulfonic acid

C9H13NO6S2 — CID 88633278

IUPAC3-anilinopropane-1,2-disulfonic acid
SMILESO=S(=O)(O)CC(CNc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C9H13NO6S2/c11-17(12,13)7-9(18(14,15)16)6-10-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,11,12,13)(H,14,15,16)
InChIKeyDYCLCXYZEPKIAO-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.24
Rot. Bonds6

About 3-anilinopropane-1,2-disulfonic acid

3-anilinopropane-1,2-disulfonic acid (PubChem CID 88633278) has the molecular formula C9H13NO6S2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-anilinopropane-1,2-disulfonic acid.

Molecular Properties

Compound Name3-anilinopropane-1,2-disulfonic acid
PubChem CID88633278
Molecular FormulaC9H13NO6S2
Molecular Weight295.34 g/mol
Exact Mass295.02
IUPAC Name3-anilinopropane-1,2-disulfonic acid
SMILESO=S(=O)(O)CC(CNc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C9H13NO6S2/c11-17(12,13)7-9(18(14,15)16)6-10-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,11,12,13)(H,14,15,16)
InChIKeyDYCLCXYZEPKIAO-UHFFFAOYSA-N
XLogP0.24
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-anilino-2-methylpropane-1-sulfonic acid
CID 23361599
2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid
CID 88647383
bis(N-ethylaniline);sulfuric acid
CID 172710683
N-(2-methylsulfonylpropyl)aniline
CID 104519124
bis(N-ethylaniline);sulfuric acid;dihydrate
CID 172803236
1-amino-2-anilinoethanol
CID 54286676
methyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate
CID 19434730
2-fluoro-N'-phenylpropane-1,3-diamine
CID 105433807
1-anilino-3-chloropropan-2-ol
CID 3640254
potassium;2-anilinoethanol;sulfuric acid;hydroxide
CID 67587133
N-(2-pentylsulfonylpropyl)aniline
CID 107757153
2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid
CID 58691891

Frequently Asked Questions

What is the IUPAC name of 3-anilinopropane-1,2-disulfonic acid?
The IUPAC name of 3-anilinopropane-1,2-disulfonic acid (CID 88633278) is 3-anilinopropane-1,2-disulfonic acid.
What is the SMILES notation for 3-anilinopropane-1,2-disulfonic acid?
The canonical SMILES for 3-anilinopropane-1,2-disulfonic acid is O=S(=O)(O)CC(CNc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 3-anilinopropane-1,2-disulfonic acid?
The InChIKey is DYCLCXYZEPKIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO6S2/c11-17(12,13)7-9(18(14,15)16)6-10-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,11,12,13)(H,14,15,16).
What are the key properties of 3-anilinopropane-1,2-disulfonic acid?
3-anilinopropane-1,2-disulfonic acid has a molecular weight of 295.34 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilinopropane-1,2-disulfonic acid is sourced from PubChem (CID 88633278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).