3-bromo-2-methylphenol;4-[2-(3-bromo-2-methylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane;8-[(E)-2-[3-(3,4-dihydroxybutoxy)-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol;8-[(E)-2-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;oxolane

C105H128Br2F9N9O26S3 — CID 157370133

About 3-bromo-2-methylphenol;4-[2-(3-bromo-2-methylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane;8-[(E)-2-[3-(3,4-dihydroxybutoxy)-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol;8-[(E)-2-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;oxolane

3-bromo-2-methylphenol;4-[2-(3-bromo-2-methylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane;8-[(E)-2-[3-(3,4-dihydroxybutoxy)-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol;8-[(E)-2-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;oxolane (PubChem CID 157370133) has the molecular formula C105H128Br2F9N9O26S3 and a molecular weight of 2359.21 g/mol. Its IUPAC name is 3-bromo-2-methylphenol;4-[2-(3-bromo-2-methylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane;8-[(E)-2-[3-(3,4-dihydroxybutoxy)-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol;8-[(E)-2-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;oxolane.

Molecular Properties

• Compound Name: 3-bromo-2-methylphenol;4-[2-(3-bromo-2-methylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane;8-[(E)-2-[3-(3,4-dihydroxybutoxy)-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol;8-[(E)-2-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;oxolane
• PubChem CID: 157370133
• Molecular Formula: C105H128Br2F9N9O26S3
• Molecular Weight: 2359.21 g/mol
• Exact Mass: 2355.64
• IUPAC Name: 3-bromo-2-methylphenol;4-[2-(3-bromo-2-methylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane;8-[(E)-2-[3-(3,4-dihydroxybutoxy)-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol;8-[(E)-2-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;oxolane
• SMILES: C1CCOC1.C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.CC1(C)OCC(CCO)O1.Cc1c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)cccc1OCCC(O)CO.Cc1c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)cccc1OCCC1COC(C)(C)O1.Cc1c(Br)cccc1OCCC1COC(C)(C)O1.Cc1c(O)cccc1Br
• InChI: InChI=1S/C30H34F3N3O7S.C27H30F3N3O7S.C16H16F3N3O4S.C14H19BrO3.C7H7BrO.C7H14O3.C4H8O/c1-20-21(6-5-9-25(20)40-16-10-24-19-41-28(2,3)42-24)11-17-44(38,39)36-14-12-29(13-15-36)27(37)34-26(35-29)22-7-4-8-23(18-22)43-30(31,32)33;1-18-19(4-3-7-23(18)39-14-8-21(35)17-34)9-15-41(37,38)33-12-10-26(11-13-33)25(36)31-24(32-26)20-5-2-6-22(16-20)40-27(28,29)30;1-2-27(24,25)22-8-6-15(7-9-22)14(23)20-13(21-15)11-4-3-5-12(10-11)26-16(17,18)19;1-10-12(15)5-4-6-13(10)16-8-7-11-9-17-14(2,3)18-11;1-5-6(8)3-2-4-7(5)9;1-7(2)9-5-6(10-7)3-4-8;1-2-4-5-3-1/h4-9,11,17-18,24H,10,12-16,19H2,1-3H3,(H,34,35,37);2-7,9,15-16,21,34-35H,8,10-14,17H2,1H3,(H,31,32,36);2-5,10H,1,6-9H2,(H,20,21,23);4-6,11H,7-9H2,1-3H3;2-4,9H,1H3;6,8H,3-5H2,1-2H3;1-4H2/b17-11+;15-9+
• InChIKey: BJQXKJSBRLQIRO-WUYRNDTASA-N
• XLogP: 16.48
• TPSA: 437.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2359.21
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylphenol;4-[2-(3-bromo-2-methylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane;8-[(E)-2-[3-(3,4-dihydroxybutoxy)-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol;8-[(E)-2-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;oxolane?

The IUPAC name of 3-bromo-2-methylphenol;4-[2-(3-bromo-2-methylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane;8-[(E)-2-[3-(3,4-dihydroxybutoxy)-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol;8-[(E)-2-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;oxolane (CID 157370133) is 3-bromo-2-methylphenol;4-[2-(3-bromo-2-methylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane;8-[(E)-2-[3-(3,4-dihydroxybutoxy)-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol;8-[(E)-2-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;oxolane.

What is the SMILES notation for 3-bromo-2-methylphenol;4-[2-(3-bromo-2-methylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane;8-[(E)-2-[3-(3,4-dihydroxybutoxy)-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol;8-[(E)-2-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;oxolane?

The canonical SMILES for 3-bromo-2-methylphenol;4-[2-(3-bromo-2-methylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane;8-[(E)-2-[3-(3,4-dihydroxybutoxy)-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol;8-[(E)-2-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;oxolane is C1CCOC1.C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.CC1(C)OCC(CCO)O1.Cc1c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)cccc1OCCC(O)CO.Cc1c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)cccc1OCCC1COC(C)(C)O1.Cc1c(Br)cccc1OCCC1COC(C)(C)O1.Cc1c(O)cccc1Br.

What is the InChIKey of 3-bromo-2-methylphenol;4-[2-(3-bromo-2-methylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane;8-[(E)-2-[3-(3,4-dihydroxybutoxy)-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol;8-[(E)-2-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;oxolane?

The InChIKey is BJQXKJSBRLQIRO-WUYRNDTASA-N. The full InChI is InChI=1S/C30H34F3N3O7S.C27H30F3N3O7S.C16H16F3N3O4S.C14H19BrO3.C7H7BrO.C7H14O3.C4H8O/c1-20-21(6-5-9-25(20)40-16-10-24-19-41-28(2,3)42-24)11-17-44(38,39)36-14-12-29(13-15-36)27(37)34-26(35-29)22-7-4-8-23(18-22)43-30(31,32)33;1-18-19(4-3-7-23(18)39-14-8-21(35)17-34)9-15-41(37,38)33-12-10-26(11-13-33)25(36)31-24(32-26)20-5-2-6-22(16-20)40-27(28,29)30;1-2-27(24,25)22-8-6-15(7-9-22)14(23)20-13(21-15)11-4-3-5-12(10-11)26-16(17,18)19;1-10-12(15)5-4-6-13(10)16-8-7-11-9-17-14(2,3)18-11;1-5-6(8)3-2-4-7(5)9;1-7(2)9-5-6(10-7)3-4-8;1-2-4-5-3-1/h4-9,11,17-18,24H,10,12-16,19H2,1-3H3,(H,34,35,37);2-7,9,15-16,21,34-35H,8,10-14,17H2,1H3,(H,31,32,36);2-5,10H,1,6-9H2,(H,20,21,23);4-6,11H,7-9H2,1-3H3;2-4,9H,1H3;6,8H,3-5H2,1-2H3;1-4H2/b17-11+;15-9+;;;;;.

What are the key properties of 3-bromo-2-methylphenol;4-[2-(3-bromo-2-methylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane;8-[(E)-2-[3-(3,4-dihydroxybutoxy)-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol;8-[(E)-2-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;oxolane?

3-bromo-2-methylphenol;4-[2-(3-bromo-2-methylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane;8-[(E)-2-[3-(3,4-dihydroxybutoxy)-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol;8-[(E)-2-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;oxolane has a molecular weight of 2359.21 g/mol, XLogP of 16.48, 29 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-methylphenol;4-[2-(3-bromo-2-methylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane;8-[(E)-2-[3-(3,4-dihydroxybutoxy)-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol;8-[(E)-2-[3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-methylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;oxolane is sourced from PubChem (CID 157370133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).