sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate

C30H49NaO7S — CID 101304675

IUPACsodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C30H50O7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-36-29(31)27-22-19-20-23-28(27)30(32)37-25-26-38(33,34)35;/h19-20,22-23H,2-18,21,24-26H2,1H3,(H,33,34,35);/q;+1/p-1
InChIKeyLTBAWCIAHMNUJK-UHFFFAOYSA-M
MW576.77 g/mol
LogP4.59
Rot. Bonds24

About sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate

sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate (PubChem CID 101304675) has the molecular formula C30H49NaO7S and a molecular weight of 576.77 g/mol. Its IUPAC name is sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate
PubChem CID101304675
Molecular FormulaC30H49NaO7S
Molecular Weight576.77 g/mol
Exact Mass576.31
IUPAC Namesodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C30H50O7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-36-29(31)27-22-19-20-23-28(27)30(32)37-25-26-38(33,34)35;/h19-20,22-23H,2-18,21,24-26H2,1H3,(H,33,34,35);/q;+1/p-1
InChIKeyLTBAWCIAHMNUJK-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 ≤ 500576.77
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'}

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Related Compounds

potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304934
calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305117
calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305105
calcium bis(2-(2-hexadecoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305101
sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101304905
potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101305059
calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305129
calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305212
potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate
CID 101304976
calcium bis(3-(2-tetradecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305138
calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305188
2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid
CID 101304628

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate?
The IUPAC name of sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate (CID 101304675) is sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate.
What is the SMILES notation for sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate?
The canonical SMILES for sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate is CCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate?
The InChIKey is LTBAWCIAHMNUJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H50O7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-36-29(31)27-22-19-20-23-28(27)30(32)37-25-26-38(33,34)35;/h19-20,22-23H,2-18,21,24-26H2,1H3,(H,33,34,35);/q;+1/p-1.
What are the key properties of sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate?
sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate has a molecular weight of 576.77 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 sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate is sourced from PubChem (CID 101304675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).