4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate

C49H39F9O9S3 — CID 160940514

IUPAC4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESO=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(Oc1ccc(C2=C(c3ccccc3)CCCc3ccccc32)cc1)C(F)(F)F.Oc1ccc(C2=C(c3ccccc3)CCCc3ccccc32)cc1
InChIInChI=1S/C24H19F3O3S.C23H20O.C2F6O5S2/c25-24(26,27)31(28,29)30-20-15-13-19(14-16-20)23-21-11-5-4-9-18(21)10-6-12-22(23)17-7-2-1-3-8-17;24-20-15-13-19(14-16-20)23-21-11-5-4-9-18(21)10-6-12-22(23)17-7-2-1-3-8-17;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h1-5,7-9,11,13-16H,6,10,12H2;1-5,7-9,11,13-16,24H,6,10,12H2;
InChIKeySULHLGDANXVQHP-UHFFFAOYSA-N
MW1039.03 g/mol
LogP12.60
Rot. Bonds8

About 4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate

4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 160940514) has the molecular formula C49H39F9O9S3 and a molecular weight of 1039.03 g/mol. Its IUPAC name is 4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID160940514
Molecular FormulaC49H39F9O9S3
Molecular Weight1039.03 g/mol
Exact Mass1038.16
IUPAC Name4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESO=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(Oc1ccc(C2=C(c3ccccc3)CCCc3ccccc32)cc1)C(F)(F)F.Oc1ccc(C2=C(c3ccccc3)CCCc3ccccc32)cc1
InChIInChI=1S/C24H19F3O3S.C23H20O.C2F6O5S2/c25-24(26,27)31(28,29)30-20-15-13-19(14-16-20)23-21-11-5-4-9-18(21)10-6-12-22(23)17-7-2-1-3-8-17;24-20-15-13-19(14-16-20)23-21-11-5-4-9-18(21)10-6-12-22(23)17-7-2-1-3-8-17;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h1-5,7-9,11,13-16H,6,10,12H2;1-5,7-9,11,13-16,24H,6,10,12H2;
InChIKeySULHLGDANXVQHP-UHFFFAOYSA-N
XLogP12.60
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.03
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate with MolForge

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Related Compounds

6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;6-(4-hydroxyphenyl)-3,4-dihydro-2H-naphthalen-1-one;6-(4-hydroxyphenyl)naphthalen-1-ol;methane;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 161094259
8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate
CID 11833200
[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate
CID 90112227
3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid
CID 69320041
(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
CID 11098384
trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate
CID 160617511
[4-[4-(N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl] trifluoromethanesulfonate
CID 58058839
4-[1-[4-(1,2-dihydrocyclobuta[a]naphthalen-4-yl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenol;[4-[1-[4-(1,2-dihydrocyclobuta[a]naphthalen-4-yl)phenyl]-1-(4-methylphenyl)ethyl]phenyl] trifluoromethanesulfonate;methylsulfonyl trifluoromethanesulfonate
CID 161317690
[4-[1-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] trifluoromethanesulfonate
CID 118028304
[4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate
CID 118006048
9H-fluoren-3-yl trifluoromethanesulfonate
CID 155935169
(2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 11268138

Frequently Asked Questions

What is the IUPAC name of 4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of 4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 160940514) is 4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for 4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for 4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate is O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(Oc1ccc(C2=C(c3ccccc3)CCCc3ccccc32)cc1)C(F)(F)F.Oc1ccc(C2=C(c3ccccc3)CCCc3ccccc32)cc1.
What is the InChIKey of 4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is SULHLGDANXVQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O3S.C23H20O.C2F6O5S2/c25-24(26,27)31(28,29)30-20-15-13-19(14-16-20)23-21-11-5-4-9-18(21)10-6-12-22(23)17-7-2-1-3-8-17;24-20-15-13-19(14-16-20)23-21-11-5-4-9-18(21)10-6-12-22(23)17-7-2-1-3-8-17;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h1-5,7-9,11,13-16H,6,10,12H2;1-5,7-9,11,13-16,24H,6,10,12H2;.
What are the key properties of 4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 1039.03 g/mol, XLogP of 12.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenol;[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 160940514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).