5-(chloromethyl)-4-methylsulfonyl-1,3-oxazole;2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol;5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole;methane;1,1,1-trifluoro-3-iodopropane

C65H67Cl7F9IN2O12S2 — CID 159568629

About 5-(chloromethyl)-4-methylsulfonyl-1,3-oxazole;2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol;5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole;methane;1,1,1-trifluoro-3-iodopropane

5-(chloromethyl)-4-methylsulfonyl-1,3-oxazole;2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol;5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole;methane;1,1,1-trifluoro-3-iodopropane (PubChem CID 159568629) has the molecular formula C65H67Cl7F9IN2O12S2 and a molecular weight of 1678.44 g/mol. Its IUPAC name is 5-(chloromethyl)-4-methylsulfonyl-1,3-oxazole;2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol;5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole;methane;1,1,1-trifluoro-3-iodopropane.

Molecular Properties

• Compound Name: 5-(chloromethyl)-4-methylsulfonyl-1,3-oxazole;2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol;5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole;methane;1,1,1-trifluoro-3-iodopropane
• PubChem CID: 159568629
• Molecular Formula: C65H67Cl7F9IN2O12S2
• Molecular Weight: 1678.44 g/mol
• Exact Mass: 1674.09
• IUPAC Name: 5-(chloromethyl)-4-methylsulfonyl-1,3-oxazole;2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol;5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole;methane;1,1,1-trifluoro-3-iodopropane
• SMILES: C.CC(C)(c1ccc(O)cc1)c1cc(Cl)c(O)c(Cl)c1.CC(C)(c1ccc(O)cc1)c1cc(Cl)c(OCCC(F)(F)F)c(Cl)c1.CC(C)(c1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCC(F)(F)F)c(Cl)c1.CS(=O)(=O)c1ncoc1CCl.FC(F)(F)CCI
• InChI: InChI=1S/C23H22Cl2F3NO5S.C18H17Cl2F3O2.C15H14Cl2O2.C5H6ClNO3S.C3H4F3I.CH4/c1-22(2,15-10-17(24)20(18(25)11-15)32-9-8-23(26,27)28)14-4-6-16(7-5-14)33-12-19-21(29-13-34-19)35(3,30)31;1-17(2,11-3-5-13(24)6-4-11)12-9-14(19)16(15(20)10-12)25-8-7-18(21,22)23;1-15(2,9-3-5-11(18)6-4-9)10-7-12(16)14(19)13(17)8-10;1-11(8,9)5-4(2-6)10-3-7-5;4-3(5,6)1-2-7;/h4-7,10-11,13H,8-9,12H2,1-3H3;3-6,9-10,24H,7-8H2,1-2H3;3-8,18-19H,1-2H3;3H,2H2,1H3;1-2H2;1H4
• InChIKey: MHNJHKFUQBJCTF-UHFFFAOYSA-N
• XLogP: 21.53
• TPSA: 208.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1678.44
LogP ≤ 5	21.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-methylsulfonyl-1,3-oxazole;2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol;5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole;methane;1,1,1-trifluoro-3-iodopropane?

The IUPAC name of 5-(chloromethyl)-4-methylsulfonyl-1,3-oxazole;2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol;5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole;methane;1,1,1-trifluoro-3-iodopropane (CID 159568629) is 5-(chloromethyl)-4-methylsulfonyl-1,3-oxazole;2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol;5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole;methane;1,1,1-trifluoro-3-iodopropane.

What is the SMILES notation for 5-(chloromethyl)-4-methylsulfonyl-1,3-oxazole;2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol;5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole;methane;1,1,1-trifluoro-3-iodopropane?

The canonical SMILES for 5-(chloromethyl)-4-methylsulfonyl-1,3-oxazole;2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol;5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole;methane;1,1,1-trifluoro-3-iodopropane is C.CC(C)(c1ccc(O)cc1)c1cc(Cl)c(O)c(Cl)c1.CC(C)(c1ccc(O)cc1)c1cc(Cl)c(OCCC(F)(F)F)c(Cl)c1.CC(C)(c1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCC(F)(F)F)c(Cl)c1.CS(=O)(=O)c1ncoc1CCl.FC(F)(F)CCI.

What is the InChIKey of 5-(chloromethyl)-4-methylsulfonyl-1,3-oxazole;2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol;5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole;methane;1,1,1-trifluoro-3-iodopropane?

The InChIKey is MHNJHKFUQBJCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3NO5S.C18H17Cl2F3O2.C15H14Cl2O2.C5H6ClNO3S.C3H4F3I.CH4/c1-22(2,15-10-17(24)20(18(25)11-15)32-9-8-23(26,27)28)14-4-6-16(7-5-14)33-12-19-21(29-13-34-19)35(3,30)31;1-17(2,11-3-5-13(24)6-4-11)12-9-14(19)16(15(20)10-12)25-8-7-18(21,22)23;1-15(2,9-3-5-11(18)6-4-9)10-7-12(16)14(19)13(17)8-10;1-11(8,9)5-4(2-6)10-3-7-5;4-3(5,6)1-2-7;/h4-7,10-11,13H,8-9,12H2,1-3H3;3-6,9-10,24H,7-8H2,1-2H3;3-8,18-19H,1-2H3;3H,2H2,1H3;1-2H2;1H4.

What are the key properties of 5-(chloromethyl)-4-methylsulfonyl-1,3-oxazole;2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol;5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole;methane;1,1,1-trifluoro-3-iodopropane?

5-(chloromethyl)-4-methylsulfonyl-1,3-oxazole;2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol;5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole;methane;1,1,1-trifluoro-3-iodopropane has a molecular weight of 1678.44 g/mol, XLogP of 21.53, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(chloromethyl)-4-methylsulfonyl-1,3-oxazole;2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol;5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole;methane;1,1,1-trifluoro-3-iodopropane is sourced from PubChem (CID 159568629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).