sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid

C13H13NaO6S2 — CID 173121186

IUPACsodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O)cc2)cc1.[H-].[Na+]
InChIInChI=1S/C13H12O6S2.Na.H/c1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16;;/h2-9H,1H3,(H,14,15,16);;/q;+1;-1
InChIKeyNMWOHOFLUQLZLT-UHFFFAOYSA-N
MW352.37 g/mol
LogP-0.87
Rot. Bonds4

About sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid

sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid (PubChem CID 173121186) has the molecular formula C13H13NaO6S2 and a molecular weight of 352.37 g/mol. Its IUPAC name is sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Namesodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
PubChem CID173121186
Molecular FormulaC13H13NaO6S2
Molecular Weight352.37 g/mol
Exact Mass352.01
IUPAC Namesodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O)cc2)cc1.[H-].[Na+]
InChIInChI=1S/C13H12O6S2.Na.H/c1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16;;/h2-9H,1H3,(H,14,15,16);;/q;+1;-1
InChIKeyNMWOHOFLUQLZLT-UHFFFAOYSA-N
XLogP-0.87
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 158855514
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 169336930
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid?
The IUPAC name of sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid (CID 173121186) is sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid?
The canonical SMILES for sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O)cc2)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid?
The InChIKey is NMWOHOFLUQLZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6S2.Na.H/c1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16;;/h2-9H,1H3,(H,14,15,16);;/q;+1;-1.
What are the key properties of sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid?
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid has a molecular weight of 352.37 g/mol, XLogP of -0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 173121186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).