sodium 4-sulfooxycarbonylbenzoate

C8H5NaO7S — CID 88613260

IUPACsodium 4-sulfooxycarbonylbenzoate
SMILESO=C([O-])c1ccc(C(=O)OS(=O)(=O)O)cc1.[Na+]
InChIInChI=1S/C8H6O7S.Na/c9-7(10)5-1-3-6(4-2-5)8(11)15-16(12,13)14;/h1-4H,(H,9,10)(H,12,13,14);/q;+1/p-1
InChIKeyCOBICLFHAWBICX-UHFFFAOYSA-M
MW268.18 g/mol
LogP-3.99
Rot. Bonds3

About sodium 4-sulfooxycarbonylbenzoate

sodium 4-sulfooxycarbonylbenzoate (PubChem CID 88613260) has the molecular formula C8H5NaO7S and a molecular weight of 268.18 g/mol. Its IUPAC name is sodium 4-sulfooxycarbonylbenzoate.

Molecular Properties

Compound Namesodium 4-sulfooxycarbonylbenzoate
PubChem CID88613260
Molecular FormulaC8H5NaO7S
Molecular Weight268.18 g/mol
Exact Mass267.97
IUPAC Namesodium 4-sulfooxycarbonylbenzoate
SMILESO=C([O-])c1ccc(C(=O)OS(=O)(=O)O)cc1.[Na+]
InChIInChI=1S/C8H6O7S.Na/c9-7(10)5-1-3-6(4-2-5)8(11)15-16(12,13)14;/h1-4H,(H,9,10)(H,12,13,14);/q;+1/p-1
InChIKeyCOBICLFHAWBICX-UHFFFAOYSA-M
XLogP-3.99
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 5-3.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(3-sulfooxycarbonylbenzoate)
CID 87276360
CID 159335487
CID 159335487
dilithium;terephthalate
CID 14361651
alumane;azane;sulfo benzoate
CID 173410767
azanium;sodium;terephthalate
CID 18352242
disodium;ethene;terephthalate
CID 175257755
magnesium 4-oxidooxycarbonylbenzoate
CID 22000839
dipotassium;terephthalate
CID 25981
terephthalate;vanadium(4+)
CID 157213578
disodium;4-(4-carboxylatobenzoyl)benzoate
CID 20554629
sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate
CID 174988448
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237

Frequently Asked Questions

What is the IUPAC name of sodium 4-sulfooxycarbonylbenzoate?
The IUPAC name of sodium 4-sulfooxycarbonylbenzoate (CID 88613260) is sodium 4-sulfooxycarbonylbenzoate.
What is the SMILES notation for sodium 4-sulfooxycarbonylbenzoate?
The canonical SMILES for sodium 4-sulfooxycarbonylbenzoate is O=C([O-])c1ccc(C(=O)OS(=O)(=O)O)cc1.[Na+].
What is the InChIKey of sodium 4-sulfooxycarbonylbenzoate?
The InChIKey is COBICLFHAWBICX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O7S.Na/c9-7(10)5-1-3-6(4-2-5)8(11)15-16(12,13)14;/h1-4H,(H,9,10)(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 4-sulfooxycarbonylbenzoate?
sodium 4-sulfooxycarbonylbenzoate has a molecular weight of 268.18 g/mol, XLogP of -3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-sulfooxycarbonylbenzoate is sourced from PubChem (CID 88613260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).