(3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate

C13H12ClF3O3S — CID 170402543

IUPAC(3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate
SMILESCc1cc2c(cc1Cl)C(OS(=O)(=O)C(F)(F)F)=CCCC2
InChIInChI=1S/C13H12ClF3O3S/c1-8-6-9-4-2-3-5-12(10(9)7-11(8)14)20-21(18,19)13(15,16)17/h5-7H,2-4H2,1H3
InChIKeyAYIARMOJYZEGTA-UHFFFAOYSA-N
MW340.75 g/mol
LogP4.19
Rot. Bonds2

About (3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate

(3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate (PubChem CID 170402543) has the molecular formula C13H12ClF3O3S and a molecular weight of 340.75 g/mol. Its IUPAC name is (3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate
PubChem CID170402543
Molecular FormulaC13H12ClF3O3S
Molecular Weight340.75 g/mol
Exact Mass340.01
IUPAC Name(3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate
SMILESCc1cc2c(cc1Cl)C(OS(=O)(=O)C(F)(F)F)=CCCC2
InChIInChI=1S/C13H12ClF3O3S/c1-8-6-9-4-2-3-5-12(10(9)7-11(8)14)20-21(18,19)13(15,16)17/h5-7H,2-4H2,1H3
InChIKeyAYIARMOJYZEGTA-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 54.19
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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Related Compounds

8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate
CID 11833200
methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate
CID 88911410
(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 11243752
7-chloro-6-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 55297419
(2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 59671858
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
(2-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 130054801
(6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 156859213
(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
CID 11098384
(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 129096575
[(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate
CID 66557314
[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate
CID 134521212

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate?
The IUPAC name of (3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate (CID 170402543) is (3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate is Cc1cc2c(cc1Cl)C(OS(=O)(=O)C(F)(F)F)=CCCC2.
What is the InChIKey of (3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate?
The InChIKey is AYIARMOJYZEGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3O3S/c1-8-6-9-4-2-3-5-12(10(9)7-11(8)14)20-21(18,19)13(15,16)17/h5-7H,2-4H2,1H3.
What are the key properties of (3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate?
(3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate has a molecular weight of 340.75 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 170402543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).