15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide

C21H22F4O5S2 — CID 14338987

IUPAC15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide
SMILESCOc1c2cc(C(C)(C)C)cc1CS(=O)(=O)Cc1c(F)c(F)c(F)c(c1F)CS(=O)(=O)C2
InChIInChI=1S/C21H22F4O5S2/c1-21(2,3)13-5-11-7-31(26,27)9-14-16(22)15(18(24)19(25)17(14)23)10-32(28,29)8-12(6-13)20(11)30-4/h5-6H,7-10H2,1-4H3
InChIKeySFAFWMSHCNYYOP-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.09
Rot. Bonds1

About 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide

15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide (PubChem CID 14338987) has the molecular formula C21H22F4O5S2 and a molecular weight of 494.53 g/mol. Its IUPAC name is 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide.

Molecular Properties

Compound Name15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide
PubChem CID14338987
Molecular FormulaC21H22F4O5S2
Molecular Weight494.53 g/mol
Exact Mass494.08
IUPAC Name15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide
SMILESCOc1c2cc(C(C)(C)C)cc1CS(=O)(=O)Cc1c(F)c(F)c(F)c(c1F)CS(=O)(=O)C2
InChIInChI=1S/C21H22F4O5S2/c1-21(2,3)13-5-11-7-31(26,27)9-14-16(22)15(18(24)19(25)17(14)23)10-32(28,29)8-12(6-13)20(11)30-4/h5-6H,7-10H2,1-4H3
InChIKeySFAFWMSHCNYYOP-UHFFFAOYSA-N
XLogP4.09
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide?
The IUPAC name of 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide (CID 14338987) is 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide.
What is the SMILES notation for 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide?
The canonical SMILES for 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide is COc1c2cc(C(C)(C)C)cc1CS(=O)(=O)Cc1c(F)c(F)c(F)c(c1F)CS(=O)(=O)C2.
What is the InChIKey of 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide?
The InChIKey is SFAFWMSHCNYYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4O5S2/c1-21(2,3)13-5-11-7-31(26,27)9-14-16(22)15(18(24)19(25)17(14)23)10-32(28,29)8-12(6-13)20(11)30-4/h5-6H,7-10H2,1-4H3.
What are the key properties of 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide?
15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide has a molecular weight of 494.53 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-tert-butyl-6,7,8,18-tetrafluoro-17-methoxy-3lambda6,11lambda6-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,3,11,11-tetraoxide is sourced from PubChem (CID 14338987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).