dioctyl benzene-1,2-dicarboxylate;2-sulfobenzene-1,3-dicarboxylic acid

C32H44O11S — CID 174390112

IUPACdioctyl benzene-1,2-dicarboxylate;2-sulfobenzene-1,3-dicarboxylic acid
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C24H38O4.C8H6O7S/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;9-7(10)4-2-1-3-5(8(11)12)6(4)16(13,14)15/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyGQNXPNWFLPCYHU-UHFFFAOYSA-N
MW636.76 g/mol
LogP7.05
Rot. Bonds19

About dioctyl benzene-1,2-dicarboxylate;2-sulfobenzene-1,3-dicarboxylic acid

dioctyl benzene-1,2-dicarboxylate;2-sulfobenzene-1,3-dicarboxylic acid (PubChem CID 174390112) has the molecular formula C32H44O11S and a molecular weight of 636.76 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate;2-sulfobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate;2-sulfobenzene-1,3-dicarboxylic acid
PubChem CID174390112
Molecular FormulaC32H44O11S
Molecular Weight636.76 g/mol
Exact Mass636.26
IUPAC Namedioctyl benzene-1,2-dicarboxylate;2-sulfobenzene-1,3-dicarboxylic acid
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C24H38O4.C8H6O7S/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;9-7(10)4-2-1-3-5(8(11)12)6(4)16(13,14)15/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyGQNXPNWFLPCYHU-UHFFFAOYSA-N
XLogP7.05
TPSA181.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of dioctyl benzene-1,2-dicarboxylate;2-sulfobenzene-1,3-dicarboxylic acid?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate;2-sulfobenzene-1,3-dicarboxylic acid (CID 174390112) is dioctyl benzene-1,2-dicarboxylate;2-sulfobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate;2-sulfobenzene-1,3-dicarboxylic acid?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate;2-sulfobenzene-1,3-dicarboxylic acid is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=C(O)c1cccc(C(=O)O)c1S(=O)(=O)O.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate;2-sulfobenzene-1,3-dicarboxylic acid?
The InChIKey is GQNXPNWFLPCYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C8H6O7S/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;9-7(10)4-2-1-3-5(8(11)12)6(4)16(13,14)15/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15).
What are the key properties of dioctyl benzene-1,2-dicarboxylate;2-sulfobenzene-1,3-dicarboxylic acid?
dioctyl benzene-1,2-dicarboxylate;2-sulfobenzene-1,3-dicarboxylic acid has a molecular weight of 636.76 g/mol, XLogP of 7.05, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,2-dicarboxylate;2-sulfobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174390112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).