dioctyl benzene-1,2-dicarboxylate;sulfuric acid

C24H40O8S — CID 162321790

IUPACdioctyl benzene-1,2-dicarboxylate;sulfuric acid
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C24H38O4.H2O4S/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;1-5(2,3)4/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;(H2,1,2,3,4)
InChIKeyDAOUVKSHEHYOEW-UHFFFAOYSA-N
MW488.64 g/mol
LogP6.07
Rot. Bonds16

About dioctyl benzene-1,2-dicarboxylate;sulfuric acid

dioctyl benzene-1,2-dicarboxylate;sulfuric acid (PubChem CID 162321790) has the molecular formula C24H40O8S and a molecular weight of 488.64 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate;sulfuric acid.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate;sulfuric acid
PubChem CID162321790
Molecular FormulaC24H40O8S
Molecular Weight488.64 g/mol
Exact Mass488.24
IUPAC Namedioctyl benzene-1,2-dicarboxylate;sulfuric acid
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C24H38O4.H2O4S/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;1-5(2,3)4/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;(H2,1,2,3,4)
InChIKeyDAOUVKSHEHYOEW-UHFFFAOYSA-N
XLogP6.07
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
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
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid
CID 101304628

Frequently Asked Questions

What is the IUPAC name of dioctyl benzene-1,2-dicarboxylate;sulfuric acid?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate;sulfuric acid (CID 162321790) is dioctyl benzene-1,2-dicarboxylate;sulfuric acid.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate;sulfuric acid?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate;sulfuric acid is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=S(=O)(O)O.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate;sulfuric acid?
The InChIKey is DAOUVKSHEHYOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.H2O4S/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;1-5(2,3)4/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;(H2,1,2,3,4).
What are the key properties of dioctyl benzene-1,2-dicarboxylate;sulfuric acid?
dioctyl benzene-1,2-dicarboxylate;sulfuric acid has a molecular weight of 488.64 g/mol, XLogP of 6.07, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,2-dicarboxylate;sulfuric acid is sourced from PubChem (CID 162321790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).