1,1,2,2,3-pentaethoxydecyl hydrogen sulfate

C20H42O9S — CID 88642884

IUPAC1,1,2,2,3-pentaethoxydecyl hydrogen sulfate
SMILESCCCCCCCC(OCC)C(OCC)(OCC)C(OCC)(OCC)OS(=O)(=O)O
InChIInChI=1S/C20H42O9S/c1-7-13-14-15-16-17-18(24-8-2)19(25-9-3,26-10-4)20(27-11-5,28-12-6)29-30(21,22)23/h18H,7-17H2,1-6H3,(H,21,22,23)
InChIKeyIOOZOUMVPAEALR-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.07
Rot. Bonds20

About 1,1,2,2,3-pentaethoxydecyl hydrogen sulfate

1,1,2,2,3-pentaethoxydecyl hydrogen sulfate (PubChem CID 88642884) has the molecular formula C20H42O9S and a molecular weight of 458.61 g/mol. Its IUPAC name is 1,1,2,2,3-pentaethoxydecyl hydrogen sulfate.

Molecular Properties

Compound Name1,1,2,2,3-pentaethoxydecyl hydrogen sulfate
PubChem CID88642884
Molecular FormulaC20H42O9S
Molecular Weight458.61 g/mol
Exact Mass458.25
IUPAC Name1,1,2,2,3-pentaethoxydecyl hydrogen sulfate
SMILESCCCCCCCC(OCC)C(OCC)(OCC)C(OCC)(OCC)OS(=O)(=O)O
InChIInChI=1S/C20H42O9S/c1-7-13-14-15-16-17-18(24-8-2)19(25-9-3,26-10-4)20(27-11-5,28-12-6)29-30(21,22)23/h18H,7-17H2,1-6H3,(H,21,22,23)
InChIKeyIOOZOUMVPAEALR-UHFFFAOYSA-N
XLogP4.07
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyhenicosyl] hydrogen sulfate
CID 88729391
[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxynonadecyl] hydrogen sulfate
CID 88729198
[1-(1,1,2,2,3,3,3-heptasulfooxypropyl)-1,2-disulfooxyheptadecyl] hydrogen sulfate
CID 88729048
5-butyl-5,6-diethoxytetradecane
CID 150193114
7,8-diethoxy-7-hexylhexadecane
CID 151716164
1,1-diethoxydodecyl hydrogen sulfate
CID 22673001
1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane
CID 141115590
1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate
CID 88505275
4-ethoxydodecane;sulfuric acid
CID 87841741
(3-ethoxy-2-methylnonan-2-yl)silane
CID 173242483
sodium;2-ethoxydodecane;hydride;sulfuric acid
CID 173094460
(15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate
CID 175528705

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3-pentaethoxydecyl hydrogen sulfate?
The IUPAC name of 1,1,2,2,3-pentaethoxydecyl hydrogen sulfate (CID 88642884) is 1,1,2,2,3-pentaethoxydecyl hydrogen sulfate.
What is the SMILES notation for 1,1,2,2,3-pentaethoxydecyl hydrogen sulfate?
The canonical SMILES for 1,1,2,2,3-pentaethoxydecyl hydrogen sulfate is CCCCCCCC(OCC)C(OCC)(OCC)C(OCC)(OCC)OS(=O)(=O)O.
What is the InChIKey of 1,1,2,2,3-pentaethoxydecyl hydrogen sulfate?
The InChIKey is IOOZOUMVPAEALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O9S/c1-7-13-14-15-16-17-18(24-8-2)19(25-9-3,26-10-4)20(27-11-5,28-12-6)29-30(21,22)23/h18H,7-17H2,1-6H3,(H,21,22,23).
What are the key properties of 1,1,2,2,3-pentaethoxydecyl hydrogen sulfate?
1,1,2,2,3-pentaethoxydecyl hydrogen sulfate has a molecular weight of 458.61 g/mol, XLogP of 4.07, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3-pentaethoxydecyl hydrogen sulfate is sourced from PubChem (CID 88642884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).