propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid

C11H14O9S — CID 174990152

IUPACpropane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.OCCCO
InChIInChI=1S/C8H6O7S.C3H8O2/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;4-2-1-3-5/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);4-5H,1-3H2
InChIKeyMTHMEWQMZIQHCO-UHFFFAOYSA-N
MW322.29 g/mol
LogP-0.31
Rot. Bonds5

About propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid

propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid (PubChem CID 174990152) has the molecular formula C11H14O9S and a molecular weight of 322.29 g/mol. Its IUPAC name is propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namepropane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid
PubChem CID174990152
Molecular FormulaC11H14O9S
Molecular Weight322.29 g/mol
Exact Mass322.04
IUPAC Namepropane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.OCCCO
InChIInChI=1S/C8H6O7S.C3H8O2/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;4-2-1-3-5/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);4-5H,1-3H2
InChIKeyMTHMEWQMZIQHCO-UHFFFAOYSA-N
XLogP-0.31
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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3-hydroxy-5-sulfobenzoic acid;dihydrate
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CID 87434086
2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium
CID 175170721
benzenesulfonic acid;benzoic acid;ethane-1,2-diol
CID 90415206
CID 57489105
CID 57489105
benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid
CID 87433999
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CID 54530923

Frequently Asked Questions

What is the IUPAC name of propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid?
The IUPAC name of propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid (CID 174990152) is propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid?
The canonical SMILES for propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.OCCCO.
What is the InChIKey of propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid?
The InChIKey is MTHMEWQMZIQHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O7S.C3H8O2/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;4-2-1-3-5/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);4-5H,1-3H2.
What are the key properties of propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid?
propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid has a molecular weight of 322.29 g/mol, XLogP of -0.31, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174990152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).