6-octadecyloxathiane 2,2-dioxide

C22H44O3S — CID 86735404

IUPAC6-octadecyloxathiane 2,2-dioxide
SMILESCCCCCCCCCCCCCCCCCCC1CCCS(=O)(=O)O1
InChIInChI=1S/C22H44O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-26(23,24)25-22/h22H,2-21H2,1H3
InChIKeyXNJLMQOALMVTCJ-UHFFFAOYSA-N
MW388.66 g/mol
LogP7.15
Rot. Bonds17

About 6-octadecyloxathiane 2,2-dioxide

6-octadecyloxathiane 2,2-dioxide (PubChem CID 86735404) has the molecular formula C22H44O3S and a molecular weight of 388.66 g/mol. Its IUPAC name is 6-octadecyloxathiane 2,2-dioxide.

Molecular Properties

Compound Name6-octadecyloxathiane 2,2-dioxide
PubChem CID86735404
Molecular FormulaC22H44O3S
Molecular Weight388.66 g/mol
Exact Mass388.30
IUPAC Name6-octadecyloxathiane 2,2-dioxide
SMILESCCCCCCCCCCCCCCCCCCC1CCCS(=O)(=O)O1
InChIInChI=1S/C22H44O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-26(23,24)25-22/h22H,2-21H2,1H3
InChIKeyXNJLMQOALMVTCJ-UHFFFAOYSA-N
XLogP7.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.66
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-tetradecyloxolane
CID 10683364
(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
3-hexyloxathiirane 2,2-dioxide
CID 123244013
6-icosyloxan-2-one
CID 100966702
2-octadecyloxetane
CID 168986267
2-undecylthietane 1,1-dioxide
CID 71370620
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
2-tetratetracontyloxirane
CID 102093754
2-hexadecyloxirane;tetradecane
CID 174899291
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756

Frequently Asked Questions

What is the IUPAC name of 6-octadecyloxathiane 2,2-dioxide?
The IUPAC name of 6-octadecyloxathiane 2,2-dioxide (CID 86735404) is 6-octadecyloxathiane 2,2-dioxide.
What is the SMILES notation for 6-octadecyloxathiane 2,2-dioxide?
The canonical SMILES for 6-octadecyloxathiane 2,2-dioxide is CCCCCCCCCCCCCCCCCCC1CCCS(=O)(=O)O1.
What is the InChIKey of 6-octadecyloxathiane 2,2-dioxide?
The InChIKey is XNJLMQOALMVTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-26(23,24)25-22/h22H,2-21H2,1H3.
What are the key properties of 6-octadecyloxathiane 2,2-dioxide?
6-octadecyloxathiane 2,2-dioxide has a molecular weight of 388.66 g/mol, XLogP of 7.15, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octadecyloxathiane 2,2-dioxide is sourced from PubChem (CID 86735404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).