4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide

C21H35NO4S — CID 141225874

IUPAC4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide
SMILESCCCCCCCCCCCCCCCCc1nccc2c1OS(=O)(=O)O2
InChIInChI=1S/C21H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-21-20(17-18-22-19)25-27(23,24)26-21/h17-18H,2-16H2,1H3
InChIKeyDYCGIDGXPSSMFT-UHFFFAOYSA-N
MW397.58 g/mol
LogP6.12
Rot. Bonds15

About 4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide

4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide (PubChem CID 141225874) has the molecular formula C21H35NO4S and a molecular weight of 397.58 g/mol. Its IUPAC name is 4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide.

Molecular Properties

Compound Name4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide
PubChem CID141225874
Molecular FormulaC21H35NO4S
Molecular Weight397.58 g/mol
Exact Mass397.23
IUPAC Name4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide
SMILESCCCCCCCCCCCCCCCCc1nccc2c1OS(=O)(=O)O2
InChIInChI=1S/C21H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-21-20(17-18-22-19)25-27(23,24)26-21/h17-18H,2-16H2,1H3
InChIKeyDYCGIDGXPSSMFT-UHFFFAOYSA-N
XLogP6.12
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-decyl-3,4-diethylpyridine
CID 150975827
5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide
CID 140897963
2-dodecyl-3-ethylpyridine
CID 160514040
3,4-dimethyl-2-pentylpyridine
CID 86118015
1-dodecylisoquinoline;hydroiodide
CID 173144441
4-chloro-3-ethyl-2-hexadecylpyridine
CID 141449110
2-hexyl-3-methylpyridine;methanesulfonic acid
CID 174850851
2-octylpyridin-3-amine
CID 23131469
2-hexyl-3-hydroxypyridine-4-carbonitrile
CID 146507438
2-nonylpyrimidine
CID 23297050
3-methoxy-2-octylpyridine
CID 102048148
2-decyl-3-methoxypyrazine
CID 528301

Frequently Asked Questions

What is the IUPAC name of 4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide?
The IUPAC name of 4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide (CID 141225874) is 4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide.
What is the SMILES notation for 4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide?
The canonical SMILES for 4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide is CCCCCCCCCCCCCCCCc1nccc2c1OS(=O)(=O)O2.
What is the InChIKey of 4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide?
The InChIKey is DYCGIDGXPSSMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-21-20(17-18-22-19)25-27(23,24)26-21/h17-18H,2-16H2,1H3.
What are the key properties of 4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide?
4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide has a molecular weight of 397.58 g/mol, XLogP of 6.12, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide is sourced from PubChem (CID 141225874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).