disodium bis(4-dodecanoyloxybenzenesulfonate)

C36H54Na2O10S2 — CID 159059562

IUPACdisodium bis(4-dodecanoyloxybenzenesulfonate)
SMILESCCCCCCCCCCCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/2C18H28O5S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-18(19)23-16-12-14-17(15-13-16)24(20,21)22;;/h2*12-15H,2-11H2,1H3,(H,20,21,22);;/q;;2*+1/p-2
InChIKeyWYSPCLZSXPYPPR-UHFFFAOYSA-L
MW756.93 g/mol
LogP2.84
Rot. Bonds24

About disodium bis(4-dodecanoyloxybenzenesulfonate)

disodium bis(4-dodecanoyloxybenzenesulfonate) (PubChem CID 159059562) has the molecular formula C36H54Na2O10S2 and a molecular weight of 756.93 g/mol. Its IUPAC name is disodium bis(4-dodecanoyloxybenzenesulfonate).

Molecular Properties

Compound Namedisodium bis(4-dodecanoyloxybenzenesulfonate)
PubChem CID159059562
Molecular FormulaC36H54Na2O10S2
Molecular Weight756.93 g/mol
Exact Mass756.30
IUPAC Namedisodium bis(4-dodecanoyloxybenzenesulfonate)
SMILESCCCCCCCCCCCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/2C18H28O5S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-18(19)23-16-12-14-17(15-13-16)24(20,21)22;;/h2*12-15H,2-11H2,1H3,(H,20,21,22);;/q;;2*+1/p-2
InChIKeyWYSPCLZSXPYPPR-UHFFFAOYSA-L
XLogP2.84
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.93
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate
CID 110193239
sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate
CID 23682249
sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate
CID 21129186
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
4-hexanoyloxybenzenesulfonic acid
CID 12010409
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388
sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate
CID 110193235
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-aminophenyl) hexadecanoate
CID 12781238
sodium 4-dodecanoyloxybenzenesulfinate
CID 20820729

Frequently Asked Questions

What is the IUPAC name of disodium bis(4-dodecanoyloxybenzenesulfonate)?
The IUPAC name of disodium bis(4-dodecanoyloxybenzenesulfonate) (CID 159059562) is disodium bis(4-dodecanoyloxybenzenesulfonate).
What is the SMILES notation for disodium bis(4-dodecanoyloxybenzenesulfonate)?
The canonical SMILES for disodium bis(4-dodecanoyloxybenzenesulfonate) is CCCCCCCCCCCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+].[Na+].
What is the InChIKey of disodium bis(4-dodecanoyloxybenzenesulfonate)?
The InChIKey is WYSPCLZSXPYPPR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H28O5S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-18(19)23-16-12-14-17(15-13-16)24(20,21)22;;/h2*12-15H,2-11H2,1H3,(H,20,21,22);;/q;;2*+1/p-2.
What are the key properties of disodium bis(4-dodecanoyloxybenzenesulfonate)?
disodium bis(4-dodecanoyloxybenzenesulfonate) has a molecular weight of 756.93 g/mol, XLogP of 2.84, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(4-dodecanoyloxybenzenesulfonate) is sourced from PubChem (CID 159059562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).