sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate

C16H8NaO11S-3 — CID 18349951

IUPACsodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate
SMILESO=C([O-])c1ccc(C(=O)[O-])cc1.O=C([O-])c1cccc(C(=O)[O-])c1S(=O)(=O)O.[Na+]
InChIInChI=1S/C8H6O7S.C8H6O4.Na/c9-7(10)4-2-1-3-5(8(11)12)6(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;;+1/p-4
InChIKeyVRNMSJWEKJSJDS-UHFFFAOYSA-J
MW431.29 g/mol
LogP-6.92
Rot. Bonds5

About sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate

sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate (PubChem CID 18349951) has the molecular formula C16H8NaO11S-3 and a molecular weight of 431.29 g/mol. Its IUPAC name is sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate.

Molecular Properties

Compound Namesodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate
PubChem CID18349951
Molecular FormulaC16H8NaO11S-3
Molecular Weight431.29 g/mol
Exact Mass430.97
IUPAC Namesodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate
SMILESO=C([O-])c1ccc(C(=O)[O-])cc1.O=C([O-])c1cccc(C(=O)[O-])c1S(=O)(=O)O.[Na+]
InChIInChI=1S/C8H6O7S.C8H6O4.Na/c9-7(10)4-2-1-3-5(8(11)12)6(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;;+1/p-4
InChIKeyVRNMSJWEKJSJDS-UHFFFAOYSA-J
XLogP-6.92
TPSA214.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 5-6.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dilithium;terephthalate
CID 14361651
sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate
CID 156852113
azanium;sodium;terephthalate
CID 18352242
lithium 2-hydroxy-3-sulfobenzoate
CID 88649932
2-tert-butylsulfonylbenzene-1,3-dicarboxylate
CID 7196595
4-sulfobenzene-1,3-dicarboxylate
CID 22460158
disilver;phthalate
CID 21449237
disodium;ethene;terephthalate
CID 175257755
dipotassium;terephthalate
CID 25981
terephthalate;vanadium(4+)
CID 157213578
magnesium bis(2-sulfobenzoate)
CID 141193251
tetrakis(3-sulfophthalate);bis(titanium(4+))
CID 162095453

Frequently Asked Questions

What is the IUPAC name of sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate?
The IUPAC name of sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate (CID 18349951) is sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate.
What is the SMILES notation for sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate?
The canonical SMILES for sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate is O=C([O-])c1ccc(C(=O)[O-])cc1.O=C([O-])c1cccc(C(=O)[O-])c1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate?
The InChIKey is VRNMSJWEKJSJDS-UHFFFAOYSA-J. The full InChI is InChI=1S/C8H6O7S.C8H6O4.Na/c9-7(10)4-2-1-3-5(8(11)12)6(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;;+1/p-4.
What are the key properties of sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate?
sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate has a molecular weight of 431.29 g/mol, XLogP of -6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate is sourced from PubChem (CID 18349951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).