sodium 4-(4-sulfophenyl)benzenesulfonic acid

C12H10NaO6S2+ — CID 3084525

IUPACsodium 4-(4-sulfophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1.[Na+]
InChIInChI=1S/C12H10O6S2.Na/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);/q;+1
InChIKeyHGAPLVLNYHEDFN-UHFFFAOYSA-N
MW337.33 g/mol
LogP-1.15
Rot. Bonds3

About sodium 4-(4-sulfophenyl)benzenesulfonic acid

sodium 4-(4-sulfophenyl)benzenesulfonic acid (PubChem CID 3084525) has the molecular formula C12H10NaO6S2+ and a molecular weight of 337.33 g/mol. Its IUPAC name is sodium 4-(4-sulfophenyl)benzenesulfonic acid.

Molecular Properties

Compound Namesodium 4-(4-sulfophenyl)benzenesulfonic acid
PubChem CID3084525
Molecular FormulaC12H10NaO6S2+
Molecular Weight337.33 g/mol
Exact Mass336.98
IUPAC Namesodium 4-(4-sulfophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1.[Na+]
InChIInChI=1S/C12H10O6S2.Na/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);/q;+1
InChIKeyHGAPLVLNYHEDFN-UHFFFAOYSA-N
XLogP-1.15
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-1.15
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

4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
sodium;hydride;4-(4-hydroxyphenyl)benzenesulfonic acid
CID 173457046
4-(4-sulfophenyl)benzenesulfonic acid;urea
CID 158180603
calcium;hydride;4-phenylbenzenesulfonic acid
CID 173436873
4-methylbenzenesulfonic acid
CID 157221593
CID 6371597
CID 6371597
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
sodium;4-sulfophenolate;dihydrate
CID 131664379
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 sodium 4-(4-sulfophenyl)benzenesulfonic acid?
The IUPAC name of sodium 4-(4-sulfophenyl)benzenesulfonic acid (CID 3084525) is sodium 4-(4-sulfophenyl)benzenesulfonic acid.
What is the SMILES notation for sodium 4-(4-sulfophenyl)benzenesulfonic acid?
The canonical SMILES for sodium 4-(4-sulfophenyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1.[Na+].
What is the InChIKey of sodium 4-(4-sulfophenyl)benzenesulfonic acid?
The InChIKey is HGAPLVLNYHEDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6S2.Na/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);/q;+1.
What are the key properties of sodium 4-(4-sulfophenyl)benzenesulfonic acid?
sodium 4-(4-sulfophenyl)benzenesulfonic acid has a molecular weight of 337.33 g/mol, XLogP of -1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(4-sulfophenyl)benzenesulfonic acid is sourced from PubChem (CID 3084525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).