sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate

C33H55NaO7S — CID 101304905

IUPACsodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C33H56O7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-39-32(34)30-25-20-21-26-31(30)33(35)40-28-23-24-29-41(36,37)38;/h20-21,25-26H,2-19,22-24,27-29H2,1H3,(H,36,37,38);/q;+1/p-1
InChIKeySJGXBXGUAYFQNG-UHFFFAOYSA-M
MW618.85 g/mol
LogP5.76
Rot. Bonds27

About sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate

sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate (PubChem CID 101304905) has the molecular formula C33H55NaO7S and a molecular weight of 618.85 g/mol. Its IUPAC name is sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate
PubChem CID101304905
Molecular FormulaC33H55NaO7S
Molecular Weight618.85 g/mol
Exact Mass618.36
IUPAC Namesodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C33H56O7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-39-32(34)30-25-20-21-26-31(30)33(35)40-28-23-24-29-41(36,37)38;/h20-21,25-26H,2-19,22-24,27-29H2,1H3,(H,36,37,38);/q;+1/p-1
InChIKeySJGXBXGUAYFQNG-UHFFFAOYSA-M
XLogP5.76
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.85
LogP ≤ 55.76
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(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305212
calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305188
sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304675
calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305129
potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate
CID 101304976
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
potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304934
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 sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate?
The IUPAC name of sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate (CID 101304905) is sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate.
What is the SMILES notation for sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate?
The canonical SMILES for sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate is CCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate?
The InChIKey is SJGXBXGUAYFQNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H56O7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-39-32(34)30-25-20-21-26-31(30)33(35)40-28-23-24-29-41(36,37)38;/h20-21,25-26H,2-19,22-24,27-29H2,1H3,(H,36,37,38);/q;+1/p-1.
What are the key properties of sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate?
sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate has a molecular weight of 618.85 g/mol, XLogP of 5.76, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate is sourced from PubChem (CID 101304905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).