2-(4-azido-2,3,5,6-tetrafluorophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide

C14H15F4N3O4S2 — CID 10320427

IUPAC2-(4-azido-2,3,5,6-tetrafluorophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide
SMILESCC(C)(C)C1CS(=O)(=O)C(c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)S(=O)(=O)C1
InChIInChI=1S/C14H15F4N3O4S2/c1-14(2,3)6-4-26(22,23)13(27(24,25)5-6)7-8(15)10(17)12(20-21-19)11(18)9(7)16/h6,13H,4-5H2,1-3H3
InChIKeyWDOUDTBHUVGDCV-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.69
Rot. Bonds2

About 2-(4-azido-2,3,5,6-tetrafluorophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide

2-(4-azido-2,3,5,6-tetrafluorophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide (PubChem CID 10320427) has the molecular formula C14H15F4N3O4S2 and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-(4-azido-2,3,5,6-tetrafluorophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name2-(4-azido-2,3,5,6-tetrafluorophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide
PubChem CID10320427
Molecular FormulaC14H15F4N3O4S2
Molecular Weight429.42 g/mol
Exact Mass429.04
IUPAC Name2-(4-azido-2,3,5,6-tetrafluorophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide
SMILESCC(C)(C)C1CS(=O)(=O)C(c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)S(=O)(=O)C1
InChIInChI=1S/C14H15F4N3O4S2/c1-14(2,3)6-4-26(22,23)13(27(24,25)5-6)7-8(15)10(17)12(20-21-19)11(18)9(7)16/h6,13H,4-5H2,1-3H3
InChIKeyWDOUDTBHUVGDCV-UHFFFAOYSA-N
XLogP3.69
TPSA117.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-azido-2,3,5,6-tetrafluorophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide?
The IUPAC name of 2-(4-azido-2,3,5,6-tetrafluorophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide (CID 10320427) is 2-(4-azido-2,3,5,6-tetrafluorophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide.
What is the SMILES notation for 2-(4-azido-2,3,5,6-tetrafluorophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide?
The canonical SMILES for 2-(4-azido-2,3,5,6-tetrafluorophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide is CC(C)(C)C1CS(=O)(=O)C(c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)S(=O)(=O)C1.
What is the InChIKey of 2-(4-azido-2,3,5,6-tetrafluorophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide?
The InChIKey is WDOUDTBHUVGDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4N3O4S2/c1-14(2,3)6-4-26(22,23)13(27(24,25)5-6)7-8(15)10(17)12(20-21-19)11(18)9(7)16/h6,13H,4-5H2,1-3H3.
What are the key properties of 2-(4-azido-2,3,5,6-tetrafluorophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide?
2-(4-azido-2,3,5,6-tetrafluorophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide has a molecular weight of 429.42 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azido-2,3,5,6-tetrafluorophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide is sourced from PubChem (CID 10320427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).