sodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate

C27H53NaO7S — CID 20615672

IUPACsodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)COCCOCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C27H54O7S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(28)34-26(2)24-32-22-23-33-25-35(29,30)31;/h26H,3-25H2,1-2H3,(H,29,30,31);/q;+1/p-1
InChIKeySCRVRDROEXFYRE-UHFFFAOYSA-M
MW544.77 g/mol
LogP3.89
Rot. Bonds27

About sodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate

sodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate (PubChem CID 20615672) has the molecular formula C27H53NaO7S and a molecular weight of 544.77 g/mol. Its IUPAC name is sodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate.

Molecular Properties

Compound Namesodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate
PubChem CID20615672
Molecular FormulaC27H53NaO7S
Molecular Weight544.77 g/mol
Exact Mass544.34
IUPAC Namesodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)COCCOCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C27H54O7S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(28)34-26(2)24-32-22-23-33-25-35(29,30)31;/h26H,3-25H2,1-2H3,(H,29,30,31);/q;+1/p-1
InChIKeySCRVRDROEXFYRE-UHFFFAOYSA-M
XLogP3.89
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.77
LogP ≤ 53.89
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

1-propoxypropan-2-yl nonanoate
CID 91699050
1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate
CID 59502576
1-methoxypropan-2-yl icosanoate
CID 91752077
sodium 1-tridecanoyloxyethanesulfonate
CID 159250596
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
1-(1-methoxypropan-2-yloxy)propan-2-yl nonanoate
CID 91732580
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
1-acetyloxypropan-2-yl decanoate
CID 150997925

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate?
The IUPAC name of sodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate (CID 20615672) is sodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate.
What is the SMILES notation for sodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate?
The canonical SMILES for sodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate is CCCCCCCCCCCCCCCCCCCCC(=O)OC(C)COCCOCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate?
The InChIKey is SCRVRDROEXFYRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H54O7S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(28)34-26(2)24-32-22-23-33-25-35(29,30)31;/h26H,3-25H2,1-2H3,(H,29,30,31);/q;+1/p-1.
What are the key properties of sodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate?
sodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate has a molecular weight of 544.77 g/mol, XLogP of 3.89, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate is sourced from PubChem (CID 20615672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).