2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate

C24H46O8S — CID 151537077

IUPAC2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCC#COCCOCCOCCOCCOS(=O)(=O)O
InChIInChI=1S/C24H46O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-17-18-29-19-20-30-21-22-31-23-24-32-33(25,26)27/h2-14,17-24H2,1H3,(H,25,26,27)
InChIKeyPXRJVCYRRSATBS-UHFFFAOYSA-N
MW494.69 g/mol
LogP4.92
Rot. Bonds25

About 2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate

2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate (PubChem CID 151537077) has the molecular formula C24H46O8S and a molecular weight of 494.69 g/mol. Its IUPAC name is 2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
PubChem CID151537077
Molecular FormulaC24H46O8S
Molecular Weight494.69 g/mol
Exact Mass494.29
IUPAC Name2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCC#COCCOCCOCCOCCOS(=O)(=O)O
InChIInChI=1S/C24H46O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-17-18-29-19-20-30-21-22-31-23-24-32-33(25,26)27/h2-14,17-24H2,1H3,(H,25,26,27)
InChIKeyPXRJVCYRRSATBS-UHFFFAOYSA-N
XLogP4.92
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 54.92
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid
CID 122612142
CID 171000795
CID 171000795
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14151438
2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21351862
2-(2-octadecoxyethoxy)ethyl hydrogen sulfate
CID 100956617
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 11274827
sodium 2-dodecoxyethyl hydrogen sulfate
CID 23618880
4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butyl hydrogen sulfate
CID 87407743
2-[2-(2-butoxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 150612301
dodecan-1-ol;2-[2-(2-hydroxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 88766044
CID 170845374
CID 170845374
Sodiumn-tridecylsulphate
CID 131877406

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate?
The IUPAC name of 2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate (CID 151537077) is 2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate?
The canonical SMILES for 2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate is CCCCCCCCCCCCCCC#COCCOCCOCCOCCOS(=O)(=O)O.
What is the InChIKey of 2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate?
The InChIKey is PXRJVCYRRSATBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-17-18-29-19-20-30-21-22-31-23-24-32-33(25,26)27/h2-14,17-24H2,1H3,(H,25,26,27).
What are the key properties of 2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate?
2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate has a molecular weight of 494.69 g/mol, XLogP of 4.92, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate is sourced from PubChem (CID 151537077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).