methyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C14H12ClF3O3S — CID 167032496

IUPACmethyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1Cl)CCCC=C2OSC(F)(F)F
InChIInChI=1S/C14H12ClF3O3S/c1-20-13(19)10-7-6-8-9(12(10)15)4-2-3-5-11(8)21-22-14(16,17)18/h5-7H,2-4H2,1H3
InChIKeyTYMWBQOMJBHZSP-UHFFFAOYSA-N
MW352.76 g/mol
LogP4.99
Rot. Bonds3

About methyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 167032496) has the molecular formula C14H12ClF3O3S and a molecular weight of 352.76 g/mol. Its IUPAC name is methyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID167032496
Molecular FormulaC14H12ClF3O3S
Molecular Weight352.76 g/mol
Exact Mass352.01
IUPAC Namemethyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1Cl)CCCC=C2OSC(F)(F)F
InChIInChI=1S/C14H12ClF3O3S/c1-20-13(19)10-7-6-8-9(12(10)15)4-2-3-5-11(8)21-22-14(16,17)18/h5-7H,2-4H2,1H3
InChIKeyTYMWBQOMJBHZSP-UHFFFAOYSA-N
XLogP4.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.76
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-chloro-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163262398
methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate
CID 88911410
methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
CID 131512668
dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
CID 126601709
methyl 3-chloro-2-hydroxy-4-methylbenzoate
CID 131421304
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646267
methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate
CID 134645548
methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate
CID 134646250
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate
CID 170996074

Frequently Asked Questions

What is the IUPAC name of methyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 167032496) is methyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1Cl)CCCC=C2OSC(F)(F)F.
What is the InChIKey of methyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The InChIKey is TYMWBQOMJBHZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3O3S/c1-20-13(19)10-7-6-8-9(12(10)15)4-2-3-5-11(8)21-22-14(16,17)18/h5-7H,2-4H2,1H3.
What are the key properties of methyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
methyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 352.76 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 167032496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).