potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate

C22H33KO7S — CID 101304976

IUPACpotassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C22H34O7S.K/c1-2-3-4-5-6-7-8-9-12-16-28-21(23)19-14-10-11-15-20(19)22(24)29-17-13-18-30(25,26)27;/h10-11,14-15H,2-9,12-13,16-18H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyGIRIOEPPFBSGCD-UHFFFAOYSA-M
MW480.66 g/mol
LogP1.47
Rot. Bonds16

About potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate

potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate (PubChem CID 101304976) has the molecular formula C22H33KO7S and a molecular weight of 480.66 g/mol. Its IUPAC name is potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate
PubChem CID101304976
Molecular FormulaC22H33KO7S
Molecular Weight480.66 g/mol
Exact Mass480.16
IUPAC Namepotassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C22H34O7S.K/c1-2-3-4-5-6-7-8-9-12-16-28-21(23)19-14-10-11-15-20(19)22(24)29-17-13-18-30(25,26)27;/h10-11,14-15H,2-9,12-13,16-18H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyGIRIOEPPFBSGCD-UHFFFAOYSA-M
XLogP1.47
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 51.47
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'}

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Related Compounds

potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101305059
calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305129
calcium bis(3-(2-tetradecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305138
potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304934
calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305212
sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101304905
calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305188
sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304675
calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305117
calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305105
calcium bis(2-(2-hexadecoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305101
3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid
CID 101304776

Frequently Asked Questions

What is the IUPAC name of potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate?
The IUPAC name of potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate (CID 101304976) is potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate.
What is the SMILES notation for potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate?
The canonical SMILES for potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate is CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate?
The InChIKey is GIRIOEPPFBSGCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H34O7S.K/c1-2-3-4-5-6-7-8-9-12-16-28-21(23)19-14-10-11-15-20(19)22(24)29-17-13-18-30(25,26)27;/h10-11,14-15H,2-9,12-13,16-18H2,1H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate?
potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate has a molecular weight of 480.66 g/mol, XLogP of 1.47, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 101304976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).