methyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate

C16H12F5NO3S — CID 132570165

IUPACmethyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate
SMILESCOC(=O)C1(c2ccc(S(F)(F)(F)(F)F)nc2)Cc2ccccc2C1=O
InChIInChI=1S/C16H12F5NO3S/c1-25-15(24)16(8-10-4-2-3-5-12(10)14(16)23)11-6-7-13(22-9-11)26(17,18,19,20)21/h2-7,9H,8H2,1H3
InChIKeyWPRBVDDPAZFUNA-UHFFFAOYSA-N
MW393.33 g/mol
LogP4.59
Rot. Bonds3

About methyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate

methyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate (PubChem CID 132570165) has the molecular formula C16H12F5NO3S and a molecular weight of 393.33 g/mol. Its IUPAC name is methyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate
PubChem CID132570165
Molecular FormulaC16H12F5NO3S
Molecular Weight393.33 g/mol
Exact Mass393.05
IUPAC Namemethyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate
SMILESCOC(=O)C1(c2ccc(S(F)(F)(F)(F)F)nc2)Cc2ccccc2C1=O
InChIInChI=1S/C16H12F5NO3S/c1-25-15(24)16(8-10-4-2-3-5-12(10)14(16)23)11-6-7-13(22-9-11)26(17,18,19,20)21/h2-7,9H,8H2,1H3
InChIKeyWPRBVDDPAZFUNA-UHFFFAOYSA-N
XLogP4.59
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102173835
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
CID 134850202
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane
CID 157237234
methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101369377
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate
CID 101042384
methyl 6-oxo-9,10-dihydrophenanthrene-8a-carboxylate
CID 132579646
methyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate
CID 118432253
cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 55360247
2-(difluoromethyl)-3-oxo-N-propan-2-yl-1H-indene-2-carboxamide
CID 162416140
methyl (1R,2E)-2-benzylidene-1-(4-bromophenyl)cyclopropane-1-carboxylate
CID 102295275

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate?
The IUPAC name of methyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate (CID 132570165) is methyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate?
The canonical SMILES for methyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate is COC(=O)C1(c2ccc(S(F)(F)(F)(F)F)nc2)Cc2ccccc2C1=O.
What is the InChIKey of methyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate?
The InChIKey is WPRBVDDPAZFUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5NO3S/c1-25-15(24)16(8-10-4-2-3-5-12(10)14(16)23)11-6-7-13(22-9-11)26(17,18,19,20)21/h2-7,9H,8H2,1H3.
What are the key properties of methyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate?
methyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate has a molecular weight of 393.33 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate is sourced from PubChem (CID 132570165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).