spiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate

C26H15F3O4S — CID 101359754

IUPACspiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c3c(ccc2c1)OC1(C=C3)c2ccccc2-c2ccccc21)C(F)(F)F
InChIInChI=1S/C26H15F3O4S/c27-26(28,29)34(30,31)33-17-10-11-18-16(15-17)9-12-24-21(18)13-14-25(32-24)22-7-3-1-5-19(22)20-6-2-4-8-23(20)25/h1-15H
InChIKeyPSWSEKVPYIEAJN-UHFFFAOYSA-N
MW480.46 g/mol
LogP6.40
Rot. Bonds2

About spiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate

spiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate (PubChem CID 101359754) has the molecular formula C26H15F3O4S and a molecular weight of 480.46 g/mol. Its IUPAC name is spiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namespiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate
PubChem CID101359754
Molecular FormulaC26H15F3O4S
Molecular Weight480.46 g/mol
Exact Mass480.06
IUPAC Namespiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c3c(ccc2c1)OC1(C=C3)c2ccccc2-c2ccccc21)C(F)(F)F
InChIInChI=1S/C26H15F3O4S/c27-26(28,29)34(30,31)33-17-10-11-18-16(15-17)9-12-24-21(18)13-14-25(32-24)22-7-3-1-5-19(22)20-6-2-4-8-23(20)25/h1-15H
InChIKeyPSWSEKVPYIEAJN-UHFFFAOYSA-N
XLogP6.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 56.40
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'-fluorospiro[benzo[f]chromene-3,9'-fluorene]
CID 100954914
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(3,3-diphenylbenzo[f]chromen-5-yl) trifluoromethanesulfonate
CID 10983702
8-methoxy-3,3-bis(4-phenylphenyl)benzo[f]chromene
CID 15333406
[3-(2-fluorophenyl)-3-(4-methoxyphenyl)benzo[f]chromen-8-yl]-phenylmethanone
CID 3448509
2-(3,3-diphenylbenzo[f]chromen-8-yl)oxyethyl prop-2-enoate
CID 102311410
8-methoxy-3-phenyl-3-(4-phenylphenyl)benzo[f]chromene
CID 15331134
8-methoxy-3-naphthalen-2-yl-3-phenylbenzo[f]chromene
CID 139692008
4-(8-methoxy-3-phenylbenzo[f]chromen-3-yl)-N,N-dimethylaniline
CID 23363453
(6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 142743975
9,9-dimethylspiro[anthracene-10,3'-benzo[f]chromene]
CID 22084982
3-(2-fluorophenyl)-3-(4-methoxyphenyl)benzo[f]chromene
CID 3104875

Frequently Asked Questions

What is the IUPAC name of spiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate?
The IUPAC name of spiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate (CID 101359754) is spiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate.
What is the SMILES notation for spiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate?
The canonical SMILES for spiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c3c(ccc2c1)OC1(C=C3)c2ccccc2-c2ccccc21)C(F)(F)F.
What is the InChIKey of spiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate?
The InChIKey is PSWSEKVPYIEAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F3O4S/c27-26(28,29)34(30,31)33-17-10-11-18-16(15-17)9-12-24-21(18)13-14-25(32-24)22-7-3-1-5-19(22)20-6-2-4-8-23(20)25/h1-15H.
What are the key properties of spiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate?
spiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate has a molecular weight of 480.46 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate is sourced from PubChem (CID 101359754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).