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

C68H56F6O10S3 — CID 161317690

IUPAC4-[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
SMILESCC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(-c2cc3c(c4ccccc24)CC3)cc1.CS(=O)(=O)OS(=O)(=O)C(F)(F)F.Cc1ccc(C(C)(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ccc(-c3cc4c(c5ccccc35)CC4)cc2)cc1
InChIInChI=1S/C34H27F3O3S.C32H26O2.C2H3F3O5S2/c1-22-7-12-25(13-8-22)33(2,27-16-18-28(19-17-27)40-41(38,39)34(35,36)37)26-14-9-23(10-15-26)32-21-24-11-20-29(24)30-5-3-4-6-31(30)32;1-32(24-11-15-26(33)16-12-24,25-13-17-27(34)18-14-25)23-9-6-21(7-10-23)31-20-22-8-19-28(22)29-4-2-3-5-30(29)31;1-11(6,7)10-12(8,9)2(3,4)5/h3-10,12-19,21H,11,20H2,1-2H3;2-7,9-18,20,33-34H,8,19H2,1H3;1H3
InChIKeyVJSJCJNROHAFRY-UHFFFAOYSA-N
MW1243.37 g/mol
LogP15.68
Rot. Bonds12

About 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

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 (PubChem CID 161317690) has the molecular formula C68H56F6O10S3 and a molecular weight of 1243.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID161317690
Molecular FormulaC68H56F6O10S3
Molecular Weight1243.37 g/mol
Exact Mass1242.29
IUPAC Name4-[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
SMILESCC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(-c2cc3c(c4ccccc24)CC3)cc1.CS(=O)(=O)OS(=O)(=O)C(F)(F)F.Cc1ccc(C(C)(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ccc(-c3cc4c(c5ccccc35)CC4)cc2)cc1
InChIInChI=1S/C34H27F3O3S.C32H26O2.C2H3F3O5S2/c1-22-7-12-25(13-8-22)33(2,27-16-18-28(19-17-27)40-41(38,39)34(35,36)37)26-14-9-23(10-15-26)32-21-24-11-20-29(24)30-5-3-4-6-31(30)32;1-32(24-11-15-26(33)16-12-24,25-13-17-27(34)18-14-25)23-9-6-21(7-10-23)31-20-22-8-19-28(22)29-4-2-3-5-30(29)31;1-11(6,7)10-12(8,9)2(3,4)5/h3-10,12-19,21H,11,20H2,1-2H3;2-7,9-18,20,33-34H,8,19H2,1H3;1H3
InChIKeyVJSJCJNROHAFRY-UHFFFAOYSA-N
XLogP15.68
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.37
LogP ≤ 515.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(-c2cc3c(c4ccccc24)CC3)cc1.CS(=O)(=O)OS(=O)(=O)C(F)(F)F.Cc1ccc(C(C)(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ccc(-c3cc4c(c5ccccc35)CC4)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is VJSJCJNROHAFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3O3S.C32H26O2.C2H3F3O5S2/c1-22-7-12-25(13-8-22)33(2,27-16-18-28(19-17-27)40-41(38,39)34(35,36)37)26-14-9-23(10-15-26)32-21-24-11-20-29(24)30-5-3-4-6-31(30)32;1-32(24-11-15-26(33)16-12-24,25-13-17-27(34)18-14-25)23-9-6-21(7-10-23)31-20-22-8-19-28(22)29-4-2-3-5-30(29)31;1-11(6,7)10-12(8,9)2(3,4)5/h3-10,12-19,21H,11,20H2,1-2H3;2-7,9-18,20,33-34H,8,19H2,1H3;1H3.
What are the key properties of 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?
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 has a molecular weight of 1243.37 g/mol, XLogP of 15.68, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161317690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).