sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate

C12H7NaO7S — CID 174988448

IUPACsodium 1-sulfooxycarbonylnaphthalene-2-carboxylate
SMILESO=C([O-])c1ccc2ccccc2c1C(=O)OS(=O)(=O)O.[Na+]
InChIInChI=1S/C12H8O7S.Na/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)19-20(16,17)18;/h1-6H,(H,13,14)(H,16,17,18);/q;+1/p-1
InChIKeyQPMFWKXXMXMYFK-UHFFFAOYSA-M
MW318.24 g/mol
LogP-2.83
Rot. Bonds3

About sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate

sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate (PubChem CID 174988448) has the molecular formula C12H7NaO7S and a molecular weight of 318.24 g/mol. Its IUPAC name is sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate.

Molecular Properties

Compound Namesodium 1-sulfooxycarbonylnaphthalene-2-carboxylate
PubChem CID174988448
Molecular FormulaC12H7NaO7S
Molecular Weight318.24 g/mol
Exact Mass317.98
IUPAC Namesodium 1-sulfooxycarbonylnaphthalene-2-carboxylate
SMILESO=C([O-])c1ccc2ccccc2c1C(=O)OS(=O)(=O)O.[Na+]
InChIInChI=1S/C12H8O7S.Na/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)19-20(16,17)18;/h1-6H,(H,13,14)(H,16,17,18);/q;+1/p-1
InChIKeyQPMFWKXXMXMYFK-UHFFFAOYSA-M
XLogP-2.83
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 5-2.83
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

bis(iron(3+));tris(naphthalene-1,2-dicarboxylate)
CID 67068173
disodium bis(2-sulfonaphthalene-1-carboxylate)
CID 162184312
calcium bis(1-hydroxynaphthalene-2-carboxylate)
CID 139716025
2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate
CID 118207186
bis(prop-2-enyl) naphthalene-1,2-dicarboxylate
CID 19710369
diphenyl naphthalene-1,2-dicarboxylate
CID 22408719
CID 159335487
CID 159335487
calcium bis(3-sulfooxycarbonylbenzoate)
CID 87276360
alumane;azane;sulfo benzoate
CID 173410767
dipotassium;naphthalene-1,4-dicarboxylate
CID 101297429
[1-(2-sulfooxynaphthalen-1-yl)naphthalen-2-yl] hydrogen sulfate
CID 67157811
1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid
CID 139940813

Frequently Asked Questions

What is the IUPAC name of sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate?
The IUPAC name of sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate (CID 174988448) is sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate.
What is the SMILES notation for sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate?
The canonical SMILES for sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate is O=C([O-])c1ccc2ccccc2c1C(=O)OS(=O)(=O)O.[Na+].
What is the InChIKey of sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate?
The InChIKey is QPMFWKXXMXMYFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8O7S.Na/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)19-20(16,17)18;/h1-6H,(H,13,14)(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate?
sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate has a molecular weight of 318.24 g/mol, XLogP of -2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate is sourced from PubChem (CID 174988448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).