sodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate

C8H7NaO7S — CID 21365674

IUPACsodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate
SMILESO=C(O)c1ccc(COO)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H8O7S.Na/c9-8(10)6-2-1-5(4-15-11)3-7(6)16(12,13)14;/h1-3,11H,4H2,(H,9,10)(H,12,13,14);/q;+1/p-1
InChIKeyUKLJZBJPZZJJIB-UHFFFAOYSA-M
MW270.19 g/mol
LogP-2.72
Rot. Bonds4

About sodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate

sodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate (PubChem CID 21365674) has the molecular formula C8H7NaO7S and a molecular weight of 270.19 g/mol. Its IUPAC name is sodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate
PubChem CID21365674
Molecular FormulaC8H7NaO7S
Molecular Weight270.19 g/mol
Exact Mass269.98
IUPAC Namesodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate
SMILESO=C(O)c1ccc(COO)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H8O7S.Na/c9-8(10)6-2-1-5(4-15-11)3-7(6)16(12,13)14;/h1-3,11H,4H2,(H,9,10)(H,12,13,14);/q;+1/p-1
InChIKeyUKLJZBJPZZJJIB-UHFFFAOYSA-M
XLogP-2.72
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 5-2.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-sulfamoylbenzoic acid
CID 174396253
disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate
CID 171775493
4-(aminooxymethyl)-2-fluorobenzoic acid
CID 106698513
sodium 2-carbamoyl-5-fluorobenzenesulfonate
CID 139941551
2-fluoro-4-(propan-2-yloxymethyl)benzoic acid
CID 106698299
4-(methoxymethyl)-2-(trifluoromethyl)benzoic acid
CID 117220672
4-[4-(hydroperoxymethyl)phenyl]benzoic acid
CID 23562064
2-fluoro-4-(propoxymethyl)benzoic acid
CID 18913749
2,4-disulfamoylbenzoic acid
CID 70122290
5-[[4-(hydroperoxymethyl)phenyl]diazenyl]-2-(hydroxymethyl)benzoic acid
CID 22088172
sodium 2,5-bis(2-acetyloxyethyl)benzenesulfonate
CID 140755927
sodium;hydrogen sulfate;phthalic acid
CID 161196776

Frequently Asked Questions

What is the IUPAC name of sodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate?
The IUPAC name of sodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate (CID 21365674) is sodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate.
What is the SMILES notation for sodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate?
The canonical SMILES for sodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate is O=C(O)c1ccc(COO)cc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate?
The InChIKey is UKLJZBJPZZJJIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O7S.Na/c9-8(10)6-2-1-5(4-15-11)3-7(6)16(12,13)14;/h1-3,11H,4H2,(H,9,10)(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate?
sodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate has a molecular weight of 270.19 g/mol, XLogP of -2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carboxy-5-(hydroperoxymethyl)benzenesulfonate is sourced from PubChem (CID 21365674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).