sodium 2-carboxy-4-sulfobenzoate

C8H5NaO7S — CID 23668509

IUPACsodium 2-carboxy-4-sulfobenzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)O)cc1C(=O)O.[Na+]
InChIInChI=1S/C8H6O7S.Na/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeySKFJOGJJIJEGMQ-UHFFFAOYSA-M
MW268.18 g/mol
LogP-4.00
Rot. Bonds3

About sodium 2-carboxy-4-sulfobenzoate

sodium 2-carboxy-4-sulfobenzoate (PubChem CID 23668509) has the molecular formula C8H5NaO7S and a molecular weight of 268.18 g/mol. Its IUPAC name is sodium 2-carboxy-4-sulfobenzoate.

Molecular Properties

Compound Namesodium 2-carboxy-4-sulfobenzoate
PubChem CID23668509
Molecular FormulaC8H5NaO7S
Molecular Weight268.18 g/mol
Exact Mass267.97
IUPAC Namesodium 2-carboxy-4-sulfobenzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)O)cc1C(=O)O.[Na+]
InChIInChI=1S/C8H6O7S.Na/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeySKFJOGJJIJEGMQ-UHFFFAOYSA-M
XLogP-4.00
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 5-4.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-carboxy-4-sulfobenzoate?
The IUPAC name of sodium 2-carboxy-4-sulfobenzoate (CID 23668509) is sodium 2-carboxy-4-sulfobenzoate.
What is the SMILES notation for sodium 2-carboxy-4-sulfobenzoate?
The canonical SMILES for sodium 2-carboxy-4-sulfobenzoate is O=C([O-])c1ccc(S(=O)(=O)O)cc1C(=O)O.[Na+].
What is the InChIKey of sodium 2-carboxy-4-sulfobenzoate?
The InChIKey is SKFJOGJJIJEGMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O7S.Na/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 2-carboxy-4-sulfobenzoate?
sodium 2-carboxy-4-sulfobenzoate has a molecular weight of 268.18 g/mol, XLogP of -4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carboxy-4-sulfobenzoate is sourced from PubChem (CID 23668509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).