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

C30H50O7S — CID 101304882

IUPAC4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)O
InChIInChI=1S/C30H50O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-36-29(31)27-22-17-18-23-28(27)30(32)37-25-20-21-26-38(33,34)35/h17-18,22-23H,2-16,19-21,24-26H2,1H3,(H,33,34,35)
InChIKeyYHWCLEUMKSBQIA-UHFFFAOYSA-N
MW554.79 g/mol
LogP7.93
Rot. Bonds24

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

4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid (PubChem CID 101304882) has the molecular formula C30H50O7S and a molecular weight of 554.79 g/mol. Its IUPAC name is 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
PubChem CID101304882
Molecular FormulaC30H50O7S
Molecular Weight554.79 g/mol
Exact Mass554.33
IUPAC Name4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)O
InChIInChI=1S/C30H50O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-36-29(31)27-22-17-18-23-28(27)30(32)37-25-20-21-26-38(33,34)35/h17-18,22-23H,2-16,19-21,24-26H2,1H3,(H,33,34,35)
InChIKeyYHWCLEUMKSBQIA-UHFFFAOYSA-N
XLogP7.93
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.79
LogP ≤ 57.93
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-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
CID 101304834
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
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
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-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid?
The IUPAC name of 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid (CID 101304882) is 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid.
What is the SMILES notation for 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid?
The canonical SMILES for 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid is CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)O.
What is the InChIKey of 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid?
The InChIKey is YHWCLEUMKSBQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-36-29(31)27-22-17-18-23-28(27)30(32)37-25-20-21-26-38(33,34)35/h17-18,22-23H,2-16,19-21,24-26H2,1H3,(H,33,34,35).
What are the key properties of 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid?
4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid has a molecular weight of 554.79 g/mol, XLogP of 7.93, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid is sourced from PubChem (CID 101304882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).