benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid

C28H28O18S — CID 173396773

IUPACbenzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid
SMILESO=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1cccc(C(=O)O)c1.OCCOCCO
InChIInChI=1S/C8H6O7S.2C8H6O4.C4H10O3/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;9-7(10)5-2-1-3-6(4-5)8(11)12;5-1-3-7-4-2-6/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);2*1-4H,(H,9,10)(H,11,12);5-6H,1-4H2
InChIKeyMRQQIEVBORZODJ-UHFFFAOYSA-N
MW684.58 g/mol
LogP1.48
Rot. Bonds11

About benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid

benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid (PubChem CID 173396773) has the molecular formula C28H28O18S and a molecular weight of 684.58 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid
PubChem CID173396773
Molecular FormulaC28H28O18S
Molecular Weight684.58 g/mol
Exact Mass684.10
IUPAC Namebenzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid
SMILESO=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1cccc(C(=O)O)c1.OCCOCCO
InChIInChI=1S/C8H6O7S.2C8H6O4.C4H10O3/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;9-7(10)5-2-1-3-6(4-5)8(11)12;5-1-3-7-4-2-6/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);2*1-4H,(H,9,10)(H,11,12);5-6H,1-4H2
InChIKeyMRQQIEVBORZODJ-UHFFFAOYSA-N
XLogP1.48
TPSA327.86 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.58
LogP ≤ 51.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium
CID 175170721
propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid
CID 174990152
benzoic acid;2-(2-hydroxyethoxy)ethanol
CID 57375611
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]benzoic acid
CID 62499277
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
CID 23364686
3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid
CID 106305240
CID 87378552
CID 87378552
CID 159629695
CID 159629695
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium
CID 87592821
potassium;hydride;3-sulfobenzoic acid
CID 172995739
benzenesulfonic acid;benzoic acid;ethane-1,2-diol
CID 90415206

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid?
The IUPAC name of benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid (CID 173396773) is benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid?
The canonical SMILES for benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid is O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1cccc(C(=O)O)c1.OCCOCCO.
What is the InChIKey of benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid?
The InChIKey is MRQQIEVBORZODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O7S.2C8H6O4.C4H10O3/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;9-7(10)5-2-1-3-6(4-5)8(11)12;5-1-3-7-4-2-6/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);2*1-4H,(H,9,10)(H,11,12);5-6H,1-4H2.
What are the key properties of benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid?
benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid has a molecular weight of 684.58 g/mol, XLogP of 1.48, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid is sourced from PubChem (CID 173396773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).