sodium;4-(benzenesulfonyloxy)benzoic acid;hydride

C13H11NaO5S — CID 174651496

IUPACsodium;4-(benzenesulfonyloxy)benzoic acid;hydride
SMILESO=C(O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.[H-].[Na+]
InChIInChI=1S/C13H10O5S.Na.H/c14-13(15)10-6-8-11(9-7-10)18-19(16,17)12-4-2-1-3-5-12;;/h1-9H,(H,14,15);;/q;+1;-1
InChIKeyQEZLCKRVUPHLAC-UHFFFAOYSA-N
MW302.28 g/mol
LogP-0.73
Rot. Bonds4

About sodium;4-(benzenesulfonyloxy)benzoic acid;hydride

sodium;4-(benzenesulfonyloxy)benzoic acid;hydride (PubChem CID 174651496) has the molecular formula C13H11NaO5S and a molecular weight of 302.28 g/mol. Its IUPAC name is sodium;4-(benzenesulfonyloxy)benzoic acid;hydride.

Molecular Properties

Compound Namesodium;4-(benzenesulfonyloxy)benzoic acid;hydride
PubChem CID174651496
Molecular FormulaC13H11NaO5S
Molecular Weight302.28 g/mol
Exact Mass302.02
IUPAC Namesodium;4-(benzenesulfonyloxy)benzoic acid;hydride
SMILESO=C(O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.[H-].[Na+]
InChIInChI=1S/C13H10O5S.Na.H/c14-13(15)10-6-8-11(9-7-10)18-19(16,17)12-4-2-1-3-5-12;;/h1-9H,(H,14,15);;/q;+1;-1
InChIKeyQEZLCKRVUPHLAC-UHFFFAOYSA-N
XLogP-0.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate
CID 155170716
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
(4-benzoylphenyl) 4-chlorobenzenesulfonate
CID 7314216
[4-(trifluoromethoxy)phenyl] benzenesulfonate
CID 174480543
[4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate
CID 170165619
[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552
[4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate
CID 21156542
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid
CID 4737368
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid
CID 45464558

Frequently Asked Questions

What is the IUPAC name of sodium;4-(benzenesulfonyloxy)benzoic acid;hydride?
The IUPAC name of sodium;4-(benzenesulfonyloxy)benzoic acid;hydride (CID 174651496) is sodium;4-(benzenesulfonyloxy)benzoic acid;hydride.
What is the SMILES notation for sodium;4-(benzenesulfonyloxy)benzoic acid;hydride?
The canonical SMILES for sodium;4-(benzenesulfonyloxy)benzoic acid;hydride is O=C(O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.[H-].[Na+].
What is the InChIKey of sodium;4-(benzenesulfonyloxy)benzoic acid;hydride?
The InChIKey is QEZLCKRVUPHLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5S.Na.H/c14-13(15)10-6-8-11(9-7-10)18-19(16,17)12-4-2-1-3-5-12;;/h1-9H,(H,14,15);;/q;+1;-1.
What are the key properties of sodium;4-(benzenesulfonyloxy)benzoic acid;hydride?
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride has a molecular weight of 302.28 g/mol, XLogP of -0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(benzenesulfonyloxy)benzoic acid;hydride is sourced from PubChem (CID 174651496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).