sodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate

C24H45NaO7S — CID 23547312

IUPACsodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate
SMILESCCCCCCC(CC)C(CC(=O)OC(C(CC)CCCCCC)S(=O)(=O)[O-])C(=O)OC.[Na+]
InChIInChI=1S/C24H46O7S.Na/c1-6-10-12-14-16-19(8-3)21(23(26)30-5)18-22(25)31-24(32(27,28)29)20(9-4)17-15-13-11-7-2;/h19-21,24H,6-18H2,1-5H3,(H,27,28,29);/q;+1/p-1
InChIKeyQDXHPGOSWTZRQS-UHFFFAOYSA-M
MW500.67 g/mol
LogP2.58
Rot. Bonds19

About sodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate

sodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate (PubChem CID 23547312) has the molecular formula C24H45NaO7S and a molecular weight of 500.67 g/mol. Its IUPAC name is sodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate
PubChem CID23547312
Molecular FormulaC24H45NaO7S
Molecular Weight500.67 g/mol
Exact Mass500.28
IUPAC Namesodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate
SMILESCCCCCCC(CC)C(CC(=O)OC(C(CC)CCCCCC)S(=O)(=O)[O-])C(=O)OC.[Na+]
InChIInChI=1S/C24H46O7S.Na/c1-6-10-12-14-16-19(8-3)21(23(26)30-5)18-22(25)31-24(32(27,28)29)20(9-4)17-15-13-11-7-2;/h19-21,24H,6-18H2,1-5H3,(H,27,28,29);/q;+1/p-1
InChIKeyQDXHPGOSWTZRQS-UHFFFAOYSA-M
XLogP2.58
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 52.58
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

Docusate Sodium
CID 23673837
Docusate Potassium
CID 23675755
Butanedioic acid, 2-sulfo-, 1,4-bis(2,6-dimethylheptyl) ester, sodium salt (1:1)
CID 23668811
1,4-Bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 3968000
Ammonium diisodecyl sulfosuccinate
CID 19738654
Butanedioic acid, 2-sulfo-, 1,4-diisodecyl ester, sodium salt (1:1)
CID 23688938
Disodium 4-[(8-methylnonyl)oxy]-4-oxo-2-sulfonatobutanoate
CID 15748521
Butanedioic acid, 2-sulfo-, 1(or 4)-decyl 4(or 1)-(3-methylbutyl) ester, sodium salt (1:1)
CID 92041804
Sodium 1,4-diisotridecyl sulphonatosuccinate
CID 23662620
Di-isodecyl sulfosuccinate
CID 169099
Diisooctyl sulfosuccinate
CID 13579091
4-(2-Ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 24871326

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate?
The IUPAC name of sodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate (CID 23547312) is sodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate.
What is the SMILES notation for sodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate?
The canonical SMILES for sodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate is CCCCCCC(CC)C(CC(=O)OC(C(CC)CCCCCC)S(=O)(=O)[O-])C(=O)OC.[Na+].
What is the InChIKey of sodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate?
The InChIKey is QDXHPGOSWTZRQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H46O7S.Na/c1-6-10-12-14-16-19(8-3)21(23(26)30-5)18-22(25)31-24(32(27,28)29)20(9-4)17-15-13-11-7-2;/h19-21,24H,6-18H2,1-5H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate?
sodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate has a molecular weight of 500.67 g/mol, XLogP of 2.58, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethyl-1-(4-ethyl-3-methoxycarbonyldecanoyl)oxyoctane-1-sulfonate is sourced from PubChem (CID 23547312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).