1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

C36H22F10O6S2 — CID 144689554

IUPAC1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1cccc(F)c1
InChIInChI=1S/2C18H11F5O3S/c19-12-4-1-10(2-5-12)13(24)6-7-14(25)11-3-8-15-16(9-11)27-18(22,23)17(20,21)26-15;19-12-3-1-2-10(8-12)13(24)5-6-14(25)11-4-7-15-16(9-11)27-18(22,23)17(20,21)26-15/h1-5,8-9H,6-7H2;1-4,7-9H,5-6H2
InChIKeyDWAVSXKHJBCXAT-UHFFFAOYSA-N
MW804.68 g/mol
LogP10.68
Rot. Bonds10

About 1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (PubChem CID 144689554) has the molecular formula C36H22F10O6S2 and a molecular weight of 804.68 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
PubChem CID144689554
Molecular FormulaC36H22F10O6S2
Molecular Weight804.68 g/mol
Exact Mass804.07
IUPAC Name1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1cccc(F)c1
InChIInChI=1S/2C18H11F5O3S/c19-12-4-1-10(2-5-12)13(24)6-7-14(25)11-3-8-15-16(9-11)27-18(22,23)17(20,21)26-15;19-12-3-1-2-10(8-12)13(24)5-6-14(25)11-4-7-15-16(9-11)27-18(22,23)17(20,21)26-15/h1-5,8-9H,6-7H2;1-4,7-9H,5-6H2
InChIKeyDWAVSXKHJBCXAT-UHFFFAOYSA-N
XLogP10.68
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.68
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione with MolForge

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Related Compounds

1-(8-Acetylphenoxathiin-2-yl)ethanone
CID 467587
2-Acetylphenoxathiin
CID 515174
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-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione
CID 78324154
1-Phenoxathiin-2-ylpropan-1-one
CID 515179
Dimethyl-(2-oxo-2-phenoxathiin-2-yl-ethyl)sulfonium
CID 392080
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78320375
10-(5-benzoyl-2-methoxyphenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436444
Xanthone-derived thianthrenium salt
CID 138961673
10,10-Bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]phenoxathiine
CID 21731759

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The IUPAC name of 1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (CID 144689554) is 1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The InChIKey is DWAVSXKHJBCXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H11F5O3S/c19-12-4-1-10(2-5-12)13(24)6-7-14(25)11-3-8-15-16(9-11)27-18(22,23)17(20,21)26-15;19-12-3-1-2-10(8-12)13(24)5-6-14(25)11-4-7-15-16(9-11)27-18(22,23)17(20,21)26-15/h1-5,8-9H,6-7H2;1-4,7-9H,5-6H2.
What are the key properties of 1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione has a molecular weight of 804.68 g/mol, XLogP of 10.68, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is sourced from PubChem (CID 144689554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).