4-fluoro-10-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one

C17H8F4O3S2 — CID 171849221

IUPAC4-fluoro-10-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
SMILESC=S(=O)(Oc1ccc2c3c(c4cc(F)ccc4cc13)SC2=O)C(F)(F)F
InChIInChI=1S/C17H8F4O3S2/c1-26(23,17(19,20)21)24-13-5-4-10-14-12(13)6-8-2-3-9(18)7-11(8)15(14)25-16(10)22/h2-7H,1H2
InChIKeyNFJQYZFRHKEMFR-UHFFFAOYSA-N
MW400.37 g/mol
LogP4.91
Rot. Bonds2

About 4-fluoro-10-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one

4-fluoro-10-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one (PubChem CID 171849221) has the molecular formula C17H8F4O3S2 and a molecular weight of 400.37 g/mol. Its IUPAC name is 4-fluoro-10-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one.

Molecular Properties

Compound Name4-fluoro-10-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
PubChem CID171849221
Molecular FormulaC17H8F4O3S2
Molecular Weight400.37 g/mol
Exact Mass399.99
IUPAC Name4-fluoro-10-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
SMILESC=S(=O)(Oc1ccc2c3c(c4cc(F)ccc4cc13)SC2=O)C(F)(F)F
InChIInChI=1S/C17H8F4O3S2/c1-26(23,17(19,20)21)24-13-5-4-10-14-12(13)6-8-2-3-9(18)7-11(8)15(14)25-16(10)22/h2-7H,1H2
InChIKeyNFJQYZFRHKEMFR-UHFFFAOYSA-N
XLogP4.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-(4-Fluorobenzoyl)-6-trifluoromethylsulfonyloxy-2-methylsulfonylnaphthalene
CID 22125694
4-Fluoro-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
CID 171849192
(14-Oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate
CID 171849211
(4-Chloro-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) trifluoromethanesulfonate
CID 171849219
(4-Acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate
CID 171849237
4-Fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
CID 171849238
4-Fluoro-10-[phosphanylidene(trifluoromethyl)-lambda4-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
CID 175634020
4-Chloro-10-(trifluoromethylsulfanyloxy)-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
CID 175634051
[(4-Ethyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl)oxysulfanyl-difluoromethyl] hypofluorite
CID 175634115
(4-Acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1,1-difluoroethanesulfonate
CID 175634166
4-Ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
CID 171849185
4-Ethyl-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
CID 171849204

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-10-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one?
The IUPAC name of 4-fluoro-10-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one (CID 171849221) is 4-fluoro-10-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one.
What is the SMILES notation for 4-fluoro-10-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one?
The canonical SMILES for 4-fluoro-10-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one is C=S(=O)(Oc1ccc2c3c(c4cc(F)ccc4cc13)SC2=O)C(F)(F)F.
What is the InChIKey of 4-fluoro-10-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one?
The InChIKey is NFJQYZFRHKEMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F4O3S2/c1-26(23,17(19,20)21)24-13-5-4-10-14-12(13)6-8-2-3-9(18)7-11(8)15(14)25-16(10)22/h2-7H,1H2.
What are the key properties of 4-fluoro-10-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one?
4-fluoro-10-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one has a molecular weight of 400.37 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-10-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one is sourced from PubChem (CID 171849221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).