(2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate

C20H15F3O5S — CID 20616855

IUPAC(2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)Cc1c-2cc2ccc(OC)cc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H15F3O5S/c1-26-13-5-6-15-12(7-13)9-18-17(15)8-11-3-4-14(27-2)10-16(11)19(18)28-29(24,25)20(21,22)23/h3-8,10H,9H2,1-2H3
InChIKeyVHAOMPQRRORMAD-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.66
Rot. Bonds4

About (2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate

(2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate (PubChem CID 20616855) has the molecular formula C20H15F3O5S and a molecular weight of 424.40 g/mol. Its IUPAC name is (2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate
PubChem CID20616855
Molecular FormulaC20H15F3O5S
Molecular Weight424.40 g/mol
Exact Mass424.06
IUPAC Name(2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)Cc1c-2cc2ccc(OC)cc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H15F3O5S/c1-26-13-5-6-15-12(7-13)9-18-17(15)8-11-3-4-14(27-2)10-16(11)19(18)28-29(24,25)20(21,22)23/h3-8,10H,9H2,1-2H3
InChIKeyVHAOMPQRRORMAD-UHFFFAOYSA-N
XLogP4.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,8-dimethoxy-11H-benzo[b]fluorene-10-carbaldehyde
CID 20616848
(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 11243752
9-methoxy-11H-benzo[a]fluorene
CID 13401823
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate
CID 171446907
9H-fluoren-3-yl trifluoromethanesulfonate
CID 155935169
(1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate
CID 22131341
(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate
CID 155625221
4-hydroxy-6-methoxynaphthalene-2-carboxylic acid
CID 19868719
(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate
CID 155712357
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
CID 86657006

Frequently Asked Questions

What is the IUPAC name of (2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate?
The IUPAC name of (2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate (CID 20616855) is (2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate is COc1ccc2c(c1)Cc1c-2cc2ccc(OC)cc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate?
The InChIKey is VHAOMPQRRORMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O5S/c1-26-13-5-6-15-12(7-13)9-18-17(15)8-11-3-4-14(27-2)10-16(11)19(18)28-29(24,25)20(21,22)23/h3-8,10H,9H2,1-2H3.
What are the key properties of (2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate?
(2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate has a molecular weight of 424.40 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate is sourced from PubChem (CID 20616855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).