potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate

C30H49KO7S — CID 101305059

IUPACpotassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C30H50O7S.K/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);/q;+1/p-1
InChIKeyFTPBRIYVGONLHT-UHFFFAOYSA-M
MW592.88 g/mol
LogP4.59
Rot. Bonds24

About potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate

potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate (PubChem CID 101305059) has the molecular formula C30H49KO7S and a molecular weight of 592.88 g/mol. Its IUPAC name is potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate.

Molecular Properties

Compound Namepotassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate
PubChem CID101305059
Molecular FormulaC30H49KO7S
Molecular Weight592.88 g/mol
Exact Mass592.28
IUPAC Namepotassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C30H50O7S.K/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);/q;+1/p-1
InChIKeyFTPBRIYVGONLHT-UHFFFAOYSA-M
XLogP4.59
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.88
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate 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

calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305212
potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate
CID 101304976
sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101304905
calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305188
potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304934
calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305129
calcium bis(3-(2-tetradecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305138
calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305117
calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305105
sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304675
calcium bis(2-(2-hexadecoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305101
4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
CID 101304882

Frequently Asked Questions

What is the IUPAC name of potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate?
The IUPAC name of potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate (CID 101305059) is potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate.
What is the SMILES notation for potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate?
The canonical SMILES for potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate is CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate?
The InChIKey is FTPBRIYVGONLHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H50O7S.K/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);/q;+1/p-1.
What are the key properties of potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate?
potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate has a molecular weight of 592.88 g/mol, XLogP of 4.59, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate is sourced from PubChem (CID 101305059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).