(3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate

C26H17F3O4S — CID 10983702

IUPAC(3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2c2c1OC(c1ccccc1)(c1ccccc1)C=C2)C(F)(F)F
InChIInChI=1S/C26H17F3O4S/c27-26(28,29)34(30,31)33-23-17-18-9-7-8-14-21(18)22-15-16-25(32-24(22)23,19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-17H
InChIKeyBSXPFZIZFZMZLY-UHFFFAOYSA-N
MW482.48 g/mol
LogP6.42
Rot. Bonds4

About (3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate

(3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate (PubChem CID 10983702) has the molecular formula C26H17F3O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is (3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate
PubChem CID10983702
Molecular FormulaC26H17F3O4S
Molecular Weight482.48 g/mol
Exact Mass482.08
IUPAC Name(3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2c2c1OC(c1ccccc1)(c1ccccc1)C=C2)C(F)(F)F
InChIInChI=1S/C26H17F3O4S/c27-26(28,29)34(30,31)33-23-17-18-9-7-8-14-21(18)22-15-16-25(32-24(22)23,19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-17H
InChIKeyBSXPFZIZFZMZLY-UHFFFAOYSA-N
XLogP6.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate
CID 146551934
spiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate
CID 101359754
N-[(3,3-diphenylbenzo[f]chromen-5-yl)methyl]-2-ethoxy-N-(2-ethoxyethyl)ethanamine
CID 11813174
3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate
CID 159883888
(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
3,3-diphenyl-5-[[5,11,17,23-tetratert-butyl-26,27-bis[(3,3-diphenylbenzo[f]chromen-5-yl)methoxy]-28-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxymethyl]benzo[f]chromene
CID 101247818
1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 123857487
2-N,4-N-bis[3,3-bis(4-fluorophenyl)benzo[f]chromen-5-yl]-6-chloro-1,3,5-triazine-2,4-diamine
CID 102411309
acridin-1-yl trifluoromethanesulfonate
CID 56994596
8-methoxy-3-naphthalen-2-yl-3-phenylbenzo[f]chromene
CID 139692008
(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
CID 101000252
[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 175934620

Frequently Asked Questions

What is the IUPAC name of (3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate?
The IUPAC name of (3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate (CID 10983702) is (3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cc2ccccc2c2c1OC(c1ccccc1)(c1ccccc1)C=C2)C(F)(F)F.
What is the InChIKey of (3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate?
The InChIKey is BSXPFZIZFZMZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3O4S/c27-26(28,29)34(30,31)33-23-17-18-9-7-8-14-21(18)22-15-16-25(32-24(22)23,19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-17H.
What are the key properties of (3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate?
(3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate has a molecular weight of 482.48 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10983702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).