disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate

C16H10Na2O11S — CID 20514680

IUPACdisodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate
SMILESO=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.O=C([O-])c1ccc(C(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C8H6O7S.C8H6O4.2Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;9-7(10)5-1-2-6(4-3-5)8(11)12;;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);1-4H,(H,9,10)(H,11,12);;/q;;2*+1/p-2
InChIKeyMODVVFJJCJMOFI-UHFFFAOYSA-L
MW456.29 g/mol
LogP-7.25
Rot. Bonds5

About disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate

disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate (PubChem CID 20514680) has the molecular formula C16H10Na2O11S and a molecular weight of 456.29 g/mol. Its IUPAC name is disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate.

Molecular Properties

Compound Namedisodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate
PubChem CID20514680
Molecular FormulaC16H10Na2O11S
Molecular Weight456.29 g/mol
Exact Mass455.97
IUPAC Namedisodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate
SMILESO=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.O=C([O-])c1ccc(C(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C8H6O7S.C8H6O4.2Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;9-7(10)5-1-2-6(4-3-5)8(11)12;;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);1-4H,(H,9,10)(H,11,12);;/q;;2*+1/p-2
InChIKeyMODVVFJJCJMOFI-UHFFFAOYSA-L
XLogP-7.25
TPSA209.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 5-7.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium;3,5-disulfobenzoic acid;hydride
CID 175227594
potassium 3,5-disulfobenzoate
CID 163417377
3,5-disulfobenzoic acid;trihydrochloride
CID 173375606
3,5-dicarboxybenzoate
CID 5460728
propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid
CID 174990152
dilithium;terephthalate
CID 14361651
sodium 3-carboxy-5-sulfooxybenzoate
CID 70286278
3-hydroxy-5-sulfobenzoic acid;dihydrate
CID 133109316
sodium 3-carboxybenzoate
CID 23668865
azanium;sodium;terephthalate
CID 18352242
sodium;hydride;3-sulfobenzoic acid
CID 172995778
CID 173009795
CID 173009795

Frequently Asked Questions

What is the IUPAC name of disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate?
The IUPAC name of disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate (CID 20514680) is disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate.
What is the SMILES notation for disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate?
The canonical SMILES for disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate is O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.O=C([O-])c1ccc(C(=O)[O-])cc1.[Na+].[Na+].
What is the InChIKey of disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate?
The InChIKey is MODVVFJJCJMOFI-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H6O7S.C8H6O4.2Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;9-7(10)5-1-2-6(4-3-5)8(11)12;;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);1-4H,(H,9,10)(H,11,12);;/q;;2*+1/p-2.
What are the key properties of disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate?
disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate has a molecular weight of 456.29 g/mol, XLogP of -7.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate is sourced from PubChem (CID 20514680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).