sodium 3,5-diphenylbenzenesulfonic acid

C18H14NaO3S+ — CID 54600742

IUPACsodium 3,5-diphenylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(-c2ccccc2)cc(-c2ccccc2)c1.[Na+]
InChIInChI=1S/C18H14O3S.Na/c19-22(20,21)18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15;/h1-13H,(H,19,20,21);/q;+1
InChIKeyVWJSGUQIFUHBIP-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.27
Rot. Bonds3

About sodium 3,5-diphenylbenzenesulfonic acid

sodium 3,5-diphenylbenzenesulfonic acid (PubChem CID 54600742) has the molecular formula C18H14NaO3S+ and a molecular weight of 333.36 g/mol. Its IUPAC name is sodium 3,5-diphenylbenzenesulfonic acid.

Molecular Properties

Compound Namesodium 3,5-diphenylbenzenesulfonic acid
PubChem CID54600742
Molecular FormulaC18H14NaO3S+
Molecular Weight333.36 g/mol
Exact Mass333.06
IUPAC Namesodium 3,5-diphenylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(-c2ccccc2)cc(-c2ccccc2)c1.[Na+]
InChIInChI=1S/C18H14O3S.Na/c19-22(20,21)18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15;/h1-13H,(H,19,20,21);/q;+1
InChIKeyVWJSGUQIFUHBIP-UHFFFAOYSA-N
XLogP1.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;4-phenylbenzenesulfonic acid
CID 173436873
4-(2,4,6-triphenylphenyl)benzenesulfonic acid
CID 155640355
azulene;sulfuric acid
CID 172847947
benzenesulfonic acid
CID 87196622
1,3,5-triphenylbenzene
CID 158331433
4,9,14,19,24-pentakis-phenylhexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(26),2(30),3,5,7(29),8,10,12(28),13,15,17,19,21(27),22,24-pentadecaene
CID 177480216
azulene;4-methylbenzenesulfonic acid
CID 172756596
potassium benzenesulfonic acid
CID 19930600
benzenesulfonic acid;silane
CID 175365915
benzenesulfonic acid;manganese
CID 87184776
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
disodium;benzenesulfonic acid;sulfate
CID 159561788

Frequently Asked Questions

What is the IUPAC name of sodium 3,5-diphenylbenzenesulfonic acid?
The IUPAC name of sodium 3,5-diphenylbenzenesulfonic acid (CID 54600742) is sodium 3,5-diphenylbenzenesulfonic acid.
What is the SMILES notation for sodium 3,5-diphenylbenzenesulfonic acid?
The canonical SMILES for sodium 3,5-diphenylbenzenesulfonic acid is O=S(=O)(O)c1cc(-c2ccccc2)cc(-c2ccccc2)c1.[Na+].
What is the InChIKey of sodium 3,5-diphenylbenzenesulfonic acid?
The InChIKey is VWJSGUQIFUHBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S.Na/c19-22(20,21)18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15;/h1-13H,(H,19,20,21);/q;+1.
What are the key properties of sodium 3,5-diphenylbenzenesulfonic acid?
sodium 3,5-diphenylbenzenesulfonic acid has a molecular weight of 333.36 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-diphenylbenzenesulfonic acid is sourced from PubChem (CID 54600742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).