potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate

C19H27KO7S — CID 101304934

IUPACpotassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C19H28O7S.K/c1-2-3-4-5-6-7-10-13-25-18(20)16-11-8-9-12-17(16)19(21)26-14-15-27(22,23)24;/h8-9,11-12H,2-7,10,13-15H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyASBFNHZOAUANHN-UHFFFAOYSA-M
MW438.58 g/mol
LogP0.30
Rot. Bonds13

About potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate

potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate (PubChem CID 101304934) has the molecular formula C19H27KO7S and a molecular weight of 438.58 g/mol. Its IUPAC name is potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate.

Molecular Properties

Compound Namepotassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate
PubChem CID101304934
Molecular FormulaC19H27KO7S
Molecular Weight438.58 g/mol
Exact Mass438.11
IUPAC Namepotassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C19H28O7S.K/c1-2-3-4-5-6-7-10-13-25-18(20)16-11-8-9-12-17(16)19(21)26-14-15-27(22,23)24;/h8-9,11-12H,2-7,10,13-15H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyASBFNHZOAUANHN-UHFFFAOYSA-M
XLogP0.30
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 50.30
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

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
potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101305059
potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate
CID 101304976
calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305212
calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305129
calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305188
calcium bis(3-(2-tetradecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305138
sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101304905
2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid
CID 101304628

Frequently Asked Questions

What is the IUPAC name of potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate?
The IUPAC name of potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate (CID 101304934) is potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate.
What is the SMILES notation for potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate?
The canonical SMILES for potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate is CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate?
The InChIKey is ASBFNHZOAUANHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28O7S.K/c1-2-3-4-5-6-7-10-13-25-18(20)16-11-8-9-12-17(16)19(21)26-14-15-27(22,23)24;/h8-9,11-12H,2-7,10,13-15H2,1H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate?
potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate has a molecular weight of 438.58 g/mol, XLogP of 0.30, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate is sourced from PubChem (CID 101304934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).