(1,2-dichloro-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate

C12H9Cl2F3O3S — CID 23567139

IUPAC(1,2-dichloro-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCCc2c1ccc(Cl)c2Cl)C(F)(F)F
InChIInChI=1S/C12H9Cl2F3O3S/c13-9-6-5-7-8(11(9)14)3-1-2-4-10(7)20-21(18,19)12(15,16)17/h4-6H,1-3H2
InChIKeyDIUPLJMMBOOGPF-UHFFFAOYSA-N
MW361.17 g/mol
LogP4.54
Rot. Bonds2

About (1,2-dichloro-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate

(1,2-dichloro-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate (PubChem CID 23567139) has the molecular formula C12H9Cl2F3O3S and a molecular weight of 361.17 g/mol. Its IUPAC name is (1,2-dichloro-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,2-dichloro-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate
PubChem CID23567139
Molecular FormulaC12H9Cl2F3O3S
Molecular Weight361.17 g/mol
Exact Mass359.96
IUPAC Name(1,2-dichloro-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCCc2c1ccc(Cl)c2Cl)C(F)(F)F
InChIInChI=1S/C12H9Cl2F3O3S/c13-9-6-5-7-8(11(9)14)3-1-2-4-10(7)20-21(18,19)12(15,16)17/h4-6H,1-3H2
InChIKeyDIUPLJMMBOOGPF-UHFFFAOYSA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,2-dichloro-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate?
The IUPAC name of (1,2-dichloro-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate (CID 23567139) is (1,2-dichloro-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,2-dichloro-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,2-dichloro-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate is O=S(=O)(OC1=CCCCc2c1ccc(Cl)c2Cl)C(F)(F)F.
What is the InChIKey of (1,2-dichloro-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate?
The InChIKey is DIUPLJMMBOOGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F3O3S/c13-9-6-5-7-8(11(9)14)3-1-2-4-10(7)20-21(18,19)12(15,16)17/h4-6H,1-3H2.
What are the key properties of (1,2-dichloro-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate?
(1,2-dichloro-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate has a molecular weight of 361.17 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dichloro-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 23567139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).