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

C20H33NaO7S — CID 23719076

IUPACsodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate
SMILESCCCCCCCCc1ccccc1OCC(OCC)(OCC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H34O7S.Na/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);/q;+1/p-1
InChIKeyXHBUSZZWBRBHBB-UHFFFAOYSA-M
MW440.53 g/mol
LogP1.18
Rot. Bonds16

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

sodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate (PubChem CID 23719076) has the molecular formula C20H33NaO7S and a molecular weight of 440.53 g/mol. Its IUPAC name is sodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate.

Molecular Properties

Compound Namesodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate
PubChem CID23719076
Molecular FormulaC20H33NaO7S
Molecular Weight440.53 g/mol
Exact Mass440.18
IUPAC Namesodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate
SMILESCCCCCCCCc1ccccc1OCC(OCC)(OCC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H34O7S.Na/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);/q;+1/p-1
InChIKeyXHBUSZZWBRBHBB-UHFFFAOYSA-M
XLogP1.18
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

[1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate
CID 23028152
sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
CID 5463920
sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate
CID 161424912
1-decyl-2-ethoxybenzene
CID 175243335
disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate
CID 159843124
1-hexyl-2-(2,2,2-trichloroethoxy)benzene
CID 54232369
1-heptyl-2-octadecoxybenzene
CID 139667653
1-octadecoxy-2-tridecylbenzene
CID 139667656
disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride
CID 175018973
sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride
CID 173150069
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
lithium (2-octylphenyl) phosphate
CID 21408120

Frequently Asked Questions

What is the IUPAC name of sodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate?
The IUPAC name of sodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate (CID 23719076) is sodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate.
What is the SMILES notation for sodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate?
The canonical SMILES for sodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate is CCCCCCCCc1ccccc1OCC(OCC)(OCC)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate?
The InChIKey is XHBUSZZWBRBHBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34O7S.Na/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);/q;+1/p-1.
What are the key properties of sodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate?
sodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate has a molecular weight of 440.53 g/mol, XLogP of 1.18, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate is sourced from PubChem (CID 23719076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).