4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid

C32H54O7S — CID 158719452

IUPAC4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid
SMILESCCCCC(CCCC)(CCCC)CCCCCCCCCCCOC(=O)c1ccc(C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C32H54O7S/c1-4-7-21-32(22-8-5-2,23-9-6-3)24-17-15-13-11-10-12-14-16-18-25-39-31(35)28-20-19-27(30(33)34)26-29(28)40(36,37)38/h19-20,26H,4-18,21-25H2,1-3H3,(H,33,34)(H,36,37,38)
InChIKeyGNHXTGNGVSPNRJ-UHFFFAOYSA-N
MW582.84 g/mol
LogP9.25
Rot. Bonds24

About 4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid

4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid (PubChem CID 158719452) has the molecular formula C32H54O7S and a molecular weight of 582.84 g/mol. Its IUPAC name is 4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid.

Molecular Properties

Compound Name4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid
PubChem CID158719452
Molecular FormulaC32H54O7S
Molecular Weight582.84 g/mol
Exact Mass582.36
IUPAC Name4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid
SMILESCCCCC(CCCC)(CCCC)CCCCCCCCCCCOC(=O)c1ccc(C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C32H54O7S/c1-4-7-21-32(22-8-5-2,23-9-6-3)24-17-15-13-11-10-12-14-16-18-25-39-31(35)28-20-19-27(30(33)34)26-29(28)40(36,37)38/h19-20,26H,4-18,21-25H2,1-3H3,(H,33,34)(H,36,37,38)
InChIKeyGNHXTGNGVSPNRJ-UHFFFAOYSA-N
XLogP9.25
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.84
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 87698149
CID 87698149
phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate
CID 159435342
sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 173139332
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139336
3,4-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 22078096
magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate)
CID 87698532
sodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid
CID 173139369
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
CID 19380076
2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 87698380

Frequently Asked Questions

What is the IUPAC name of 4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid?
The IUPAC name of 4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid (CID 158719452) is 4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid.
What is the SMILES notation for 4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid?
The canonical SMILES for 4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid is CCCCC(CCCC)(CCCC)CCCCCCCCCCCOC(=O)c1ccc(C(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid?
The InChIKey is GNHXTGNGVSPNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O7S/c1-4-7-21-32(22-8-5-2,23-9-6-3)24-17-15-13-11-10-12-14-16-18-25-39-31(35)28-20-19-27(30(33)34)26-29(28)40(36,37)38/h19-20,26H,4-18,21-25H2,1-3H3,(H,33,34)(H,36,37,38).
What are the key properties of 4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid?
4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid has a molecular weight of 582.84 g/mol, XLogP of 9.25, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid is sourced from PubChem (CID 158719452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).