[1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate

C20H34O7S — CID 23028152

IUPAC[1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate
SMILESCCCCCCCCc1ccccc1OCC(OCC)(OCC)OS(=O)(=O)O
InChIInChI=1S/C20H34O7S/c1-4-7-8-9-10-11-14-18-15-12-13-16-19(18)24-17-20(25-5-2,26-6-3)27-28(21,22)23/h12-13,15-16H,4-11,14,17H2,1-3H3,(H,21,22,23)
InChIKeySWWHURWGZXAAPE-UHFFFAOYSA-N
MW418.55 g/mol
LogP4.51
Rot. Bonds16

About [1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate

[1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate (PubChem CID 23028152) has the molecular formula C20H34O7S and a molecular weight of 418.55 g/mol. Its IUPAC name is [1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate.

Molecular Properties

Compound Name[1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate
PubChem CID23028152
Molecular FormulaC20H34O7S
Molecular Weight418.55 g/mol
Exact Mass418.20
IUPAC Name[1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate
SMILESCCCCCCCCc1ccccc1OCC(OCC)(OCC)OS(=O)(=O)O
InChIInChI=1S/C20H34O7S/c1-4-7-8-9-10-11-14-18-15-12-13-16-19(18)24-17-20(25-5-2,26-6-3)27-28(21,22)23/h12-13,15-16H,4-11,14,17H2,1-3H3,(H,21,22,23)
InChIKeySWWHURWGZXAAPE-UHFFFAOYSA-N
XLogP4.51
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

sodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate
CID 23719076
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
copper;(2-nonylphenyl) hydrogen sulfate
CID 70922107
1-decyl-2-ethoxybenzene
CID 175243335
1-hexyl-2-(2,2,2-trichloroethoxy)benzene
CID 54232369
2-(2-dodecylphenoxy)acetic acid
CID 572415
sodium;hydride;2-[2-(2-nonylphenoxy)ethoxy]ethyl hydrogen sulfate
CID 173325044
1-heptyl-2-octadecoxybenzene
CID 139667653
1-octadecoxy-2-tridecylbenzene
CID 139667656
sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
CID 5463920
2-[2-[2-(2-octylphenoxy)ethoxy]ethoxy]ethanol;sulfuric acid
CID 172695363
(2-nonylphenoxy)sulfamic acid
CID 138544155

Frequently Asked Questions

What is the IUPAC name of [1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate?
The IUPAC name of [1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate (CID 23028152) is [1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate.
What is the SMILES notation for [1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate?
The canonical SMILES for [1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate is CCCCCCCCc1ccccc1OCC(OCC)(OCC)OS(=O)(=O)O.
What is the InChIKey of [1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate?
The InChIKey is SWWHURWGZXAAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O7S/c1-4-7-8-9-10-11-14-18-15-12-13-16-19(18)24-17-20(25-5-2,26-6-3)27-28(21,22)23/h12-13,15-16H,4-11,14,17H2,1-3H3,(H,21,22,23).
What are the key properties of [1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate?
[1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate has a molecular weight of 418.55 g/mol, XLogP of 4.51, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate is sourced from PubChem (CID 23028152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).