methyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate

C20H10F4O3S — CID 132821352

IUPACmethyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccc3ccccc3c2)Oc2c(F)c(F)c(F)c(F)c2S1
InChIInChI=1S/C20H10F4O3S/c1-26-20(25)19-16(11-7-6-9-4-2-3-5-10(9)8-11)27-17-14(23)12(21)13(22)15(24)18(17)28-19/h2-8H,1H3
InChIKeyRFBLZITVDWGYKK-UHFFFAOYSA-N
MW406.36 g/mol
LogP5.42
Rot. Bonds2

About methyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate

methyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate (PubChem CID 132821352) has the molecular formula C20H10F4O3S and a molecular weight of 406.36 g/mol. Its IUPAC name is methyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate
PubChem CID132821352
Molecular FormulaC20H10F4O3S
Molecular Weight406.36 g/mol
Exact Mass406.03
IUPAC Namemethyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccc3ccccc3c2)Oc2c(F)c(F)c(F)c(F)c2S1
InChIInChI=1S/C20H10F4O3S/c1-26-20(25)19-16(11-7-6-9-4-2-3-5-10(9)8-11)27-17-14(23)12(21)13(22)15(24)18(17)28-19/h2-8H,1H3
InChIKeyRFBLZITVDWGYKK-UHFFFAOYSA-N
XLogP5.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl naphthalene-2-carboxylate
CID 143895262
2-(2-fluoro-3-methylphenyl)naphthalene
CID 167454716
6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate
CID 101378289
methyl 3-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)benzoate
CID 176895766
methyl 7-hydroxy-2-naphthalen-2-yl-1-benzofuran-4-carboxylate
CID 101474139
5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate
CID 101142249
methyl 2-methylsulfanyl-4-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 10737375
methyl 2-(6-methoxynaphthalen-2-yl)-6-methylbenzoate
CID 177480040
methyl 4-(4-fluorophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 3596929
methyl 5-phenyl-1-benzothiophene-2-carboxylate
CID 19007392
5-naphthalen-2-yl-N-propan-2-yl-1,2-oxazole-3-carboxamide
CID 46087304
methyl 3-(naphthalen-2-ylcarbamoyl)benzoate
CID 17232043

Frequently Asked Questions

What is the IUPAC name of methyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate?
The IUPAC name of methyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate (CID 132821352) is methyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate.
What is the SMILES notation for methyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate?
The canonical SMILES for methyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate is COC(=O)C1=C(c2ccc3ccccc3c2)Oc2c(F)c(F)c(F)c(F)c2S1.
What is the InChIKey of methyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate?
The InChIKey is RFBLZITVDWGYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F4O3S/c1-26-20(25)19-16(11-7-6-9-4-2-3-5-10(9)8-11)27-17-14(23)12(21)13(22)15(24)18(17)28-19/h2-8H,1H3.
What are the key properties of methyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate?
methyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate has a molecular weight of 406.36 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6,7,8-tetrafluoro-2-naphthalen-2-yl-1,4-benzoxathiine-3-carboxylate is sourced from PubChem (CID 132821352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).