sodium 3-carboxy-5-sulfooxybenzoate

C8H5NaO8S — CID 70286278

IUPACsodium 3-carboxy-5-sulfooxybenzoate
SMILESO=C([O-])c1cc(OS(=O)(=O)O)cc(C(=O)O)c1.[Na+]
InChIInChI=1S/C8H6O8S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16-17(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyZLQJIXWFBROGGP-UHFFFAOYSA-M
MW284.18 g/mol
LogP-4.07
Rot. Bonds4

About sodium 3-carboxy-5-sulfooxybenzoate

sodium 3-carboxy-5-sulfooxybenzoate (PubChem CID 70286278) has the molecular formula C8H5NaO8S and a molecular weight of 284.18 g/mol. Its IUPAC name is sodium 3-carboxy-5-sulfooxybenzoate.

Molecular Properties

Compound Namesodium 3-carboxy-5-sulfooxybenzoate
PubChem CID70286278
Molecular FormulaC8H5NaO8S
Molecular Weight284.18 g/mol
Exact Mass283.96
IUPAC Namesodium 3-carboxy-5-sulfooxybenzoate
SMILESO=C([O-])c1cc(OS(=O)(=O)O)cc(C(=O)O)c1.[Na+]
InChIInChI=1S/C8H6O8S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16-17(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyZLQJIXWFBROGGP-UHFFFAOYSA-M
XLogP-4.07
TPSA141.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 5-4.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phosphane;5-sulfooxybenzene-1,3-dicarboxylic acid
CID 173149538
3,5-dicarboxybenzoate
CID 5460728
disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate
CID 20514680
CID 173009795
CID 173009795
lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid)
CID 153347534
potassium 3,4,5-trisulfooxybenzoic acid
CID 54600902
sodium 3-carboxybenzoate
CID 23668865
potassium 3,5-disulfobenzoate
CID 163417377
lithium 3,5-dimethoxybenzoate
CID 19205782
3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid
CID 87357093
(3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate
CID 15126362
5-(oxidomethoxy)benzene-1,3-dicarboxylate
CID 59464901

Frequently Asked Questions

What is the IUPAC name of sodium 3-carboxy-5-sulfooxybenzoate?
The IUPAC name of sodium 3-carboxy-5-sulfooxybenzoate (CID 70286278) is sodium 3-carboxy-5-sulfooxybenzoate.
What is the SMILES notation for sodium 3-carboxy-5-sulfooxybenzoate?
The canonical SMILES for sodium 3-carboxy-5-sulfooxybenzoate is O=C([O-])c1cc(OS(=O)(=O)O)cc(C(=O)O)c1.[Na+].
What is the InChIKey of sodium 3-carboxy-5-sulfooxybenzoate?
The InChIKey is ZLQJIXWFBROGGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O8S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16-17(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 3-carboxy-5-sulfooxybenzoate?
sodium 3-carboxy-5-sulfooxybenzoate has a molecular weight of 284.18 g/mol, XLogP of -4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-carboxy-5-sulfooxybenzoate is sourced from PubChem (CID 70286278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).