methane;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

C58H46F12O11S3 — CID 159997536

IUPACmethane;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
SMILESC.COc1cccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)cc1
InChIInChI=1S/2C19H14F4O4S.C19H14F4O3S.CH4/c1-26-13-4-2-3-11(9-13)14(24)6-7-15(25)12-5-8-16-17(10-12)28-19(22,23)18(20,21)27-16;1-26-15-5-3-2-4-12(15)14(25)8-7-13(24)11-6-9-16-17(10-11)28-19(22,23)18(20,21)27-16;1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;/h2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;2-6,9-10H,7-8H2,1H3;1H4
InChIKeyOHSTUKCMJRAZRH-UHFFFAOYSA-N
MW1243.17 g/mol
LogP16.57
Rot. Bonds17

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

methane;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (PubChem CID 159997536) has the molecular formula C58H46F12O11S3 and a molecular weight of 1243.17 g/mol. Its IUPAC name is methane;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Namemethane;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
PubChem CID159997536
Molecular FormulaC58H46F12O11S3
Molecular Weight1243.17 g/mol
Exact Mass1242.20
IUPAC Namemethane;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
SMILESC.COc1cccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)cc1
InChIInChI=1S/2C19H14F4O4S.C19H14F4O3S.CH4/c1-26-13-4-2-3-11(9-13)14(24)6-7-15(25)12-5-8-16-17(10-12)28-19(22,23)18(20,21)27-16;1-26-15-5-3-2-4-12(15)14(25)8-7-13(24)11-6-9-16-17(10-11)28-19(22,23)18(20,21)27-16;1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;/h2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;2-6,9-10H,7-8H2,1H3;1H4
InChIKeyOHSTUKCMJRAZRH-UHFFFAOYSA-N
XLogP16.57
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.17
LogP ≤ 516.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methane;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione 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

10-(5-benzoyl-2-methoxyphenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436444
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium
CID 23054240
1-[4-[4-[4-(4-Ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
CID 59690932
1-(3-Methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
CID 78321651
[(9-Oxoxanthen-4-yl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87536973
(9-Oxoxanthen-4-yl)-diphenylsulfanium;trifluoromethanesulfonate
CID 87537274
[(9-Oxoxanthen-4-yl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 87537275
1-[4-[4-[4-[4-(Oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
CID 89282157
1-(2-Methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
CID 90363473
1-(2-Methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
CID 90363482
Ethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
CID 144689520
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

Frequently Asked Questions

What is the IUPAC name of methane;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The IUPAC name of methane;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (CID 159997536) is methane;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.
What is the SMILES notation for methane;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The canonical SMILES for methane;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is C.COc1cccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)cc1.
What is the InChIKey of methane;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The InChIKey is OHSTUKCMJRAZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14F4O4S.C19H14F4O3S.CH4/c1-26-13-4-2-3-11(9-13)14(24)6-7-15(25)12-5-8-16-17(10-12)28-19(22,23)18(20,21)27-16;1-26-15-5-3-2-4-12(15)14(25)8-7-13(24)11-6-9-16-17(10-11)28-19(22,23)18(20,21)27-16;1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;/h2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;2-6,9-10H,7-8H2,1H3;1H4.
What are the key properties of methane;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
methane;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione has a molecular weight of 1243.17 g/mol, XLogP of 16.57, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is sourced from PubChem (CID 159997536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).