4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid

C24H38O7S — CID 101304834

IUPAC4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)O
InChIInChI=1S/C24H38O7S/c1-2-3-4-5-6-7-8-9-10-13-18-30-23(25)21-16-11-12-17-22(21)24(26)31-19-14-15-20-32(27,28)29/h11-12,16-17H,2-10,13-15,18-20H2,1H3,(H,27,28,29)
InChIKeyQMNYRKUUZFCTDR-UHFFFAOYSA-N
MW470.63 g/mol
LogP5.59
Rot. Bonds18

About 4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid

4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid (PubChem CID 101304834) has the molecular formula C24H38O7S and a molecular weight of 470.63 g/mol. Its IUPAC name is 4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
PubChem CID101304834
Molecular FormulaC24H38O7S
Molecular Weight470.63 g/mol
Exact Mass470.23
IUPAC Name4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)O
InChIInChI=1S/C24H38O7S/c1-2-3-4-5-6-7-8-9-10-13-18-30-23(25)21-16-11-12-17-22(21)24(26)31-19-14-15-20-32(27,28)29/h11-12,16-17H,2-10,13-15,18-20H2,1H3,(H,27,28,29)
InChIKeyQMNYRKUUZFCTDR-UHFFFAOYSA-N
XLogP5.59
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.63
LogP ≤ 55.59
H-Bond Donors ≤ 51
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

4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
CID 101304882
3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid
CID 101304776
2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid
CID 101304628
dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
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
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of 4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid?
The IUPAC name of 4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid (CID 101304834) is 4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid.
What is the SMILES notation for 4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid?
The canonical SMILES for 4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid is CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)O.
What is the InChIKey of 4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid?
The InChIKey is QMNYRKUUZFCTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O7S/c1-2-3-4-5-6-7-8-9-10-13-18-30-23(25)21-16-11-12-17-22(21)24(26)31-19-14-15-20-32(27,28)29/h11-12,16-17H,2-10,13-15,18-20H2,1H3,(H,27,28,29).
What are the key properties of 4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid?
4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid has a molecular weight of 470.63 g/mol, XLogP of 5.59, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid is sourced from PubChem (CID 101304834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).