sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate

C20H35NaO5S — CID 173317917

IUPACsodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate
SMILESCCCCCCCCc1ccc(OCCOCCOS(=O)(=O)CC)cc1.[H-].[Na+]
InChIInChI=1S/C20H34O5S.Na.H/c1-3-5-6-7-8-9-10-19-11-13-20(14-12-19)24-17-15-23-16-18-25-26(21,22)4-2;;/h11-14H,3-10,15-18H2,1-2H3;;/q;+1;-1
InChIKeyHDNBVPIPLJQMTP-UHFFFAOYSA-N
MW410.55 g/mol
LogP1.47
Rot. Bonds16

About sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate

sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate (PubChem CID 173317917) has the molecular formula C20H35NaO5S and a molecular weight of 410.55 g/mol. Its IUPAC name is sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate.

Molecular Properties

Compound Namesodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate
PubChem CID173317917
Molecular FormulaC20H35NaO5S
Molecular Weight410.55 g/mol
Exact Mass410.21
IUPAC Namesodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate
SMILESCCCCCCCCc1ccc(OCCOCCOS(=O)(=O)CC)cc1.[H-].[Na+]
InChIInChI=1S/C20H34O5S.Na.H/c1-3-5-6-7-8-9-10-19-11-13-20(14-12-19)24-17-15-23-16-18-25-26(21,22)4-2;;/h11-14H,3-10,15-18H2,1-2H3;;/q;+1;-1
InChIKeyHDNBVPIPLJQMTP-UHFFFAOYSA-N
XLogP1.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-octylphenoxy)ethyl ethanesulfonate
CID 57186582
2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate
CID 57108809
azane;2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 173063713
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
1-hexyl-4-(2-propoxyethoxy)benzene
CID 91210467
sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 23522406
potassium 2-(4-nonylphenoxy)ethyl sulfate
CID 21361875
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 132605048
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 102201991
potassium 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 3488058
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 161490776
2-[2-[2-(4-undecylphenoxy)ethoxy]ethoxy]ethanol
CID 139672885

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate?
The IUPAC name of sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate (CID 173317917) is sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate.
What is the SMILES notation for sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate?
The canonical SMILES for sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate is CCCCCCCCc1ccc(OCCOCCOS(=O)(=O)CC)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate?
The InChIKey is HDNBVPIPLJQMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5S.Na.H/c1-3-5-6-7-8-9-10-19-11-13-20(14-12-19)24-17-15-23-16-18-25-26(21,22)4-2;;/h11-14H,3-10,15-18H2,1-2H3;;/q;+1;-1.
What are the key properties of sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate?
sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate has a molecular weight of 410.55 g/mol, XLogP of 1.47, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate is sourced from PubChem (CID 173317917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).