dodecyl 2-sulfanylethyl sulfate

C14H30O4S2 — CID 88509684

IUPACdodecyl 2-sulfanylethyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)OCCS
InChIInChI=1S/C14H30O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-17-20(15,16)18-13-14-19/h19H,2-14H2,1H3
InChIKeyGWSGMPMINJBCJD-UHFFFAOYSA-N
MW326.52 g/mol
LogP4.12
Rot. Bonds15

About dodecyl 2-sulfanylethyl sulfate

dodecyl 2-sulfanylethyl sulfate (PubChem CID 88509684) has the molecular formula C14H30O4S2 and a molecular weight of 326.52 g/mol. Its IUPAC name is dodecyl 2-sulfanylethyl sulfate.

Molecular Properties

Compound Namedodecyl 2-sulfanylethyl sulfate
PubChem CID88509684
Molecular FormulaC14H30O4S2
Molecular Weight326.52 g/mol
Exact Mass326.16
IUPAC Namedodecyl 2-sulfanylethyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)OCCS
InChIInChI=1S/C14H30O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-17-20(15,16)18-13-14-19/h19H,2-14H2,1H3
InChIKeyGWSGMPMINJBCJD-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
azanium didodecyl sulfate
CID 23617704
butyl hexadecyl sulfate
CID 174632644
magnesium dihexyl sulfate
CID 21125103
sodium dihexadecyl sulfate
CID 23616668
ethyl octyl sulfate
CID 22483719
bis(3-hexoxypropyl) sulfate
CID 139845289
bis(11-sulfanylundecyl) sulfate
CID 87552844
dodecyl 12-hydroxydodecyl sulfate
CID 54032685
2-aminoethyl dodecyl sulfate
CID 87208961
sodium;didodecyl sulfate;hydride;sulfuric acid
CID 174107474

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-sulfanylethyl sulfate?
The IUPAC name of dodecyl 2-sulfanylethyl sulfate (CID 88509684) is dodecyl 2-sulfanylethyl sulfate.
What is the SMILES notation for dodecyl 2-sulfanylethyl sulfate?
The canonical SMILES for dodecyl 2-sulfanylethyl sulfate is CCCCCCCCCCCCOS(=O)(=O)OCCS.
What is the InChIKey of dodecyl 2-sulfanylethyl sulfate?
The InChIKey is GWSGMPMINJBCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-17-20(15,16)18-13-14-19/h19H,2-14H2,1H3.
What are the key properties of dodecyl 2-sulfanylethyl sulfate?
dodecyl 2-sulfanylethyl sulfate has a molecular weight of 326.52 g/mol, XLogP of 4.12, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-sulfanylethyl sulfate is sourced from PubChem (CID 88509684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).