2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate

C33H68O12S2 — CID 90831660

IUPAC2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCOCC(COCCCCCCCCCCCC)(COCCOS(=O)(=O)O)COCCOS(=O)(=O)O
InChIInChI=1S/C33H68O12S2/c1-3-5-7-9-11-13-15-17-19-21-23-40-29-33(31-42-25-27-44-46(34,35)36,32-43-26-28-45-47(37,38)39)30-41-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,34,35,36)(H,37,38,39)
InChIKeyZWHXGPFPTRUBCK-UHFFFAOYSA-N
MW721.03 g/mol
LogP7.52
Rot. Bonds38

About 2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate

2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate (PubChem CID 90831660) has the molecular formula C33H68O12S2 and a molecular weight of 721.03 g/mol. Its IUPAC name is 2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate
PubChem CID90831660
Molecular FormulaC33H68O12S2
Molecular Weight721.03 g/mol
Exact Mass720.42
IUPAC Name2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCOCC(COCCCCCCCCCCCC)(COCCOS(=O)(=O)O)COCCOS(=O)(=O)O
InChIInChI=1S/C33H68O12S2/c1-3-5-7-9-11-13-15-17-19-21-23-40-29-33(31-42-25-27-44-46(34,35)36,32-43-26-28-45-47(37,38)39)30-41-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,34,35,36)(H,37,38,39)
InChIKeyZWHXGPFPTRUBCK-UHFFFAOYSA-N
XLogP7.52
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.03
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate
CID 90894715
2-(2-octadecoxyethoxy)ethyl hydrogen sulfate
CID 100956617
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-[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
CID 171000795
CID 171000795
4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butyl hydrogen sulfate
CID 87407743
2-[2-(2-butoxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 150612301
2-[[2-[[2,2-bis(decoxymethyl)-3-sulfopropoxy]methyl]-2-(decoxymethyl)-3-sulfooxypropoxy]methyl]-3-decoxy-2-(decoxymethyl)propane-1-sulfonic acid
CID 122392738
2-octadec-9-enoxyethyl hydrogen sulfate
CID 73000898
calcium;2-butoxyethyl hydrogen sulfate;hydride
CID 173344418

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate?
The IUPAC name of 2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate (CID 90831660) is 2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate?
The canonical SMILES for 2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate is CCCCCCCCCCCCOCC(COCCCCCCCCCCCC)(COCCOS(=O)(=O)O)COCCOS(=O)(=O)O.
What is the InChIKey of 2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate?
The InChIKey is ZWHXGPFPTRUBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68O12S2/c1-3-5-7-9-11-13-15-17-19-21-23-40-29-33(31-42-25-27-44-46(34,35)36,32-43-26-28-45-47(37,38)39)30-41-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,34,35,36)(H,37,38,39).
What are the key properties of 2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate?
2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate has a molecular weight of 721.03 g/mol, XLogP of 7.52, 38 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate is sourced from PubChem (CID 90831660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).