disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate

C10H8Na2O9S — CID 87724499

IUPACdisodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate
SMILESCC(O)(O)OS(=O)(=O)c1cc(C(=O)[O-])cc(C(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C10H10O9S.2Na/c1-10(15,16)19-20(17,18)7-3-5(8(11)12)2-6(4-7)9(13)14;;/h2-4,15-16H,1H3,(H,11,12)(H,13,14);;/q;2*+1/p-2
InChIKeyJVTKUBUNBQTKLN-UHFFFAOYSA-L
MW350.21 g/mol
LogP-9.21
Rot. Bonds5

About disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate

disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate (PubChem CID 87724499) has the molecular formula C10H8Na2O9S and a molecular weight of 350.21 g/mol. Its IUPAC name is disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedisodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate
PubChem CID87724499
Molecular FormulaC10H8Na2O9S
Molecular Weight350.21 g/mol
Exact Mass349.97
IUPAC Namedisodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate
SMILESCC(O)(O)OS(=O)(=O)c1cc(C(=O)[O-])cc(C(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C10H10O9S.2Na/c1-10(15,16)19-20(17,18)7-3-5(8(11)12)2-6(4-7)9(13)14;;/h2-4,15-16H,1H3,(H,11,12)(H,13,14);;/q;2*+1/p-2
InChIKeyJVTKUBUNBQTKLN-UHFFFAOYSA-L
XLogP-9.21
TPSA164.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 5-9.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate
CID 174447252
tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate
CID 161109124
5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium)
CID 18764713
3,5-ditert-butylbenzoate
CID 6951692
disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate
CID 20514680
potassium 3,5-disulfobenzoate
CID 163417377
3,5-dicarboxybenzoate
CID 5460728
sodium 3-carboxy-5-sulfooxybenzoate
CID 70286278
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
CID 23699072
lithium 3,5-dimethoxybenzoate
CID 19205782
sodium 3,5-bis(trifluoromethyl)benzoate
CID 23682278

Frequently Asked Questions

What is the IUPAC name of disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate?
The IUPAC name of disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate (CID 87724499) is disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate?
The canonical SMILES for disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate is CC(O)(O)OS(=O)(=O)c1cc(C(=O)[O-])cc(C(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate?
The InChIKey is JVTKUBUNBQTKLN-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H10O9S.2Na/c1-10(15,16)19-20(17,18)7-3-5(8(11)12)2-6(4-7)9(13)14;;/h2-4,15-16H,1H3,(H,11,12)(H,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate?
disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate has a molecular weight of 350.21 g/mol, XLogP of -9.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 87724499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).