4-propyl-5-sulfobenzene-1,3-dicarboxylic acid

C11H12O7S — CID 87457242

IUPAC4-propyl-5-sulfobenzene-1,3-dicarboxylic acid
SMILESCCCc1c(C(=O)O)cc(C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C11H12O7S/c1-2-3-7-8(11(14)15)4-6(10(12)13)5-9(7)19(16,17)18/h4-5H,2-3H2,1H3,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyXMGGZIXHJXMTNG-UHFFFAOYSA-N
MW288.28 g/mol
LogP1.28
Rot. Bonds5

About 4-propyl-5-sulfobenzene-1,3-dicarboxylic acid

4-propyl-5-sulfobenzene-1,3-dicarboxylic acid (PubChem CID 87457242) has the molecular formula C11H12O7S and a molecular weight of 288.28 g/mol. Its IUPAC name is 4-propyl-5-sulfobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-propyl-5-sulfobenzene-1,3-dicarboxylic acid
PubChem CID87457242
Molecular FormulaC11H12O7S
Molecular Weight288.28 g/mol
Exact Mass288.03
IUPAC Name4-propyl-5-sulfobenzene-1,3-dicarboxylic acid
SMILESCCCc1c(C(=O)O)cc(C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C11H12O7S/c1-2-3-7-8(11(14)15)4-6(10(12)13)5-9(7)19(16,17)18/h4-5H,2-3H2,1H3,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyXMGGZIXHJXMTNG-UHFFFAOYSA-N
XLogP1.28
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;4,5-disulfobenzene-1,3-dicarboxylic acid;hydride
CID 174776590
methanamine;4-sulfobenzene-1,3-dicarboxylic acid
CID 173392445
sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride
CID 173045558
sodium;hydride;2-sulfoterephthalic acid
CID 173004511
3,4-dipropylnaphthalene-2-sulfonic acid
CID 101323866
4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid
CID 174775873
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
CID 174381547
sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
CID 174753124
cyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid
CID 174669255
5-(benzenesulfonyl)-4-propylpyridine-3-carboxylic acid
CID 67522368
4-methoxy-5-(2-sulfophenoxy)sulfonylbenzene-1,3-dicarboxylic acid
CID 87720781
2-butoxybenzene-1,3,5-tricarboxylic acid
CID 71032660

Frequently Asked Questions

What is the IUPAC name of 4-propyl-5-sulfobenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-propyl-5-sulfobenzene-1,3-dicarboxylic acid (CID 87457242) is 4-propyl-5-sulfobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-propyl-5-sulfobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-propyl-5-sulfobenzene-1,3-dicarboxylic acid is CCCc1c(C(=O)O)cc(C(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-propyl-5-sulfobenzene-1,3-dicarboxylic acid?
The InChIKey is XMGGZIXHJXMTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O7S/c1-2-3-7-8(11(14)15)4-6(10(12)13)5-9(7)19(16,17)18/h4-5H,2-3H2,1H3,(H,12,13)(H,14,15)(H,16,17,18).
What are the key properties of 4-propyl-5-sulfobenzene-1,3-dicarboxylic acid?
4-propyl-5-sulfobenzene-1,3-dicarboxylic acid has a molecular weight of 288.28 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-5-sulfobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 87457242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).