(14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate

C16H7F3O4S2 — CID 171849211

IUPAC(14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate
SMILESO=C1Sc2c3ccccc3cc3c(OS(=O)(=O)C(F)(F)F)ccc1c23
InChIInChI=1S/C16H7F3O4S2/c17-16(18,19)25(21,22)23-12-6-5-10-13-11(12)7-8-3-1-2-4-9(8)14(13)24-15(10)20/h1-7H
InChIKeyFAKTYVLIVOEAKN-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.47
Rot. Bonds2

About (14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate

(14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate (PubChem CID 171849211) has the molecular formula C16H7F3O4S2 and a molecular weight of 384.36 g/mol. Its IUPAC name is (14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate
PubChem CID171849211
Molecular FormulaC16H7F3O4S2
Molecular Weight384.36 g/mol
Exact Mass383.97
IUPAC Name(14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate
SMILESO=C1Sc2c3ccccc3cc3c(OS(=O)(=O)C(F)(F)F)ccc1c23
InChIInChI=1S/C16H7F3O4S2/c17-16(18,19)25(21,22)23-12-6-5-10-13-11(12)7-8-3-1-2-4-9(8)14(13)24-15(10)20/h1-7H
InChIKeyFAKTYVLIVOEAKN-UHFFFAOYSA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(3,10,14,21-Tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl) trifluoromethanesulfonate
CID 118099464
[4-[2-(Thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753327
[3-[2-Carboniodidoyl-4,5-bis(ethenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 145627396
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
(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-Fluoro-10-[methylidene-oxo-(trifluoromethyl)-lambda6-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
(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

Frequently Asked Questions

What is the IUPAC name of (14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate?
The IUPAC name of (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) is (14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate.
What is the SMILES notation for (14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate?
The canonical SMILES for (14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate is O=C1Sc2c3ccccc3cc3c(OS(=O)(=O)C(F)(F)F)ccc1c23.
What is the InChIKey of (14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate?
The InChIKey is FAKTYVLIVOEAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F3O4S2/c17-16(18,19)25(21,22)23-12-6-5-10-13-11(12)7-8-3-1-2-4-9(8)14(13)24-15(10)20/h1-7H.
What are the key properties of (14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate?
(14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate has a molecular weight of 384.36 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate is sourced from PubChem (CID 171849211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).