4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride

C12H12Cl2O6S2 — CID 88734804

IUPAC4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
SMILESCl.Cl.O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C12H10O6S2.2ClH/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;;/h1-8H,(H,13,14,15)(H,16,17,18);2*1H
InChIKeyDZKGZWGYCYPAAG-UHFFFAOYSA-N
MW387.26 g/mol
LogP2.69
Rot. Bonds3

About 4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride

4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride (PubChem CID 88734804) has the molecular formula C12H12Cl2O6S2 and a molecular weight of 387.26 g/mol. Its IUPAC name is 4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride.

Molecular Properties

Compound Name4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
PubChem CID88734804
Molecular FormulaC12H12Cl2O6S2
Molecular Weight387.26 g/mol
Exact Mass385.95
IUPAC Name4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
SMILESCl.Cl.O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C12H10O6S2.2ClH/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;;/h1-8H,(H,13,14,15)(H,16,17,18);2*1H
InChIKeyDZKGZWGYCYPAAG-UHFFFAOYSA-N
XLogP2.69
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-(4-sulfophenyl)benzenesulfonic acid;urea
CID 158180603
calcium;hydride;4-phenylbenzenesulfonic acid
CID 173436873
sodium;hydride;4-(4-hydroxyphenyl)benzenesulfonic acid
CID 173457046
4-methylbenzenesulfonic acid
CID 157221593
CID 6371597
CID 6371597
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
4-fluorobenzenesulfonic acid;hydrochloride
CID 87503782
azulene;4-methylbenzenesulfonic acid
CID 172756596
4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid
CID 123260727
4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid
CID 90200210

Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride?
The IUPAC name of 4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride (CID 88734804) is 4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride.
What is the SMILES notation for 4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride?
The canonical SMILES for 4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride is Cl.Cl.O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride?
The InChIKey is DZKGZWGYCYPAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6S2.2ClH/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;;/h1-8H,(H,13,14,15)(H,16,17,18);2*1H.
What are the key properties of 4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride?
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride has a molecular weight of 387.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride is sourced from PubChem (CID 88734804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).