1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione

C19H14F4O4S — CID 90363478

IUPAC1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
SMILESCOc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)S3)c1
InChIInChI=1S/C19H14F4O4S/c1-26-13-4-2-3-11(9-13)14(24)6-7-15(25)12-5-8-17-16(10-12)27-18(20,21)19(22,23)28-17/h2-5,8-10H,6-7H2,1H3
InChIKeyZGFFSVNJEURTNO-UHFFFAOYSA-N
MW414.38 g/mol
LogP5.21
Rot. Bonds6

About 1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione

1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione (PubChem CID 90363478) has the molecular formula C19H14F4O4S and a molecular weight of 414.38 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
PubChem CID90363478
Molecular FormulaC19H14F4O4S
Molecular Weight414.38 g/mol
Exact Mass414.05
IUPAC Name1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
SMILESCOc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)S3)c1
InChIInChI=1S/C19H14F4O4S/c1-26-13-4-2-3-11(9-13)14(24)6-7-15(25)12-5-8-17-16(10-12)27-18(20,21)19(22,23)28-17/h2-5,8-10H,6-7H2,1H3
InChIKeyZGFFSVNJEURTNO-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxythioxanthone
CID 617984
1-(3-Methoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5346051
3-Ethyl-phenoxathiine 10-oxide
CID 10752822
1-(8-Acetyl-10,10-dioxophenoxathiin-3-yl)ethanone
CID 10757764
1-(10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-ethanone
CID 10333539
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78320374
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 78323856
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 78323858
1-{4-[(Difluoromethyl)sulfanyl]-3-methoxyphenyl}ethan-1-one
CID 47002466
2-Oxo-2-phenoxathiin-3-yl-acetaldehyde
CID 5272184
2-(7-Oxaldehydoylphenoxathiin-3-yl)-2-oxo-acetaldehyde
CID 5272185
1-(10,10-Dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone
CID 10853701

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?
The IUPAC name of 1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione (CID 90363478) is 1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?
The canonical SMILES for 1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione is COc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)S3)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?
The InChIKey is ZGFFSVNJEURTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4O4S/c1-26-13-4-2-3-11(9-13)14(24)6-7-15(25)12-5-8-17-16(10-12)27-18(20,21)19(22,23)28-17/h2-5,8-10H,6-7H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?
1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione has a molecular weight of 414.38 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione is sourced from PubChem (CID 90363478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).