3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene

C101H108F6O16S2 — CID 161213943

IUPAC3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene
SMILESCc1cc(C(c2ccc(O)c(C)c2)(C(F)(F)F)C(F)(F)F)ccc1O.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)cc(C(=O)O)c1.Cc1cc(Cc2cc(C)c(C)c(C)c2)cc(C)c1C.Cc1ccc(-c2ccc(C)c(O)c2)cc1O.Cc1ccc(-c2ccc(C)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.Cc1ccc(Cc2ccc(C)c(C(=O)O)c2)cc1OC=O
InChIInChI=1S/C19H24.C17H14F6O2.C17H16O4.C14H14O6S2.C14H14O2.C11H16.C9H10O2/c1-12-7-18(8-13(2)16(12)5)11-19-9-14(3)17(6)15(4)10-19;1-9-7-11(3-5-13(9)24)15(16(18,19)20,17(21,22)23)12-4-6-14(25)10(2)8-12;1-11-3-5-13(8-15(11)17(19)20)7-14-6-4-12(2)16(9-14)21-10-18;1-9-3-5-11(13(7-9)21(15,16)17)12-6-4-10(2)8-14(12)22(18,19)20;1-9-3-5-11(7-13(9)15)12-6-4-10(2)14(16)8-12;1-7-6-8(2)10(4)11(5)9(7)3;1-6-3-7(2)5-8(4-6)9(10)11/h7-10H,11H2,1-6H3;3-8,24-25H,1-2H3;3-6,8-10H,7H2,1-2H3,(H,19,20);3-8H,1-2H3,(H,15,16,17)(H,18,19,20);3-8,15-16H,1-2H3;6H,1-5H3;3-5H,1-2H3,(H,10,11)
InChIKeyUWPKDLWDVXQILK-UHFFFAOYSA-N
MW1756.08 g/mol
LogP24.46
Rot. Bonds14

About 3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene

3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene (PubChem CID 161213943) has the molecular formula C101H108F6O16S2 and a molecular weight of 1756.08 g/mol. Its IUPAC name is 3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene.

Molecular Properties

Compound Name3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene
PubChem CID161213943
Molecular FormulaC101H108F6O16S2
Molecular Weight1756.08 g/mol
Exact Mass1754.70
IUPAC Name3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene
SMILESCc1cc(C(c2ccc(O)c(C)c2)(C(F)(F)F)C(F)(F)F)ccc1O.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)cc(C(=O)O)c1.Cc1cc(Cc2cc(C)c(C)c(C)c2)cc(C)c1C.Cc1ccc(-c2ccc(C)c(O)c2)cc1O.Cc1ccc(-c2ccc(C)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.Cc1ccc(Cc2ccc(C)c(C(=O)O)c2)cc1OC=O
InChIInChI=1S/C19H24.C17H14F6O2.C17H16O4.C14H14O6S2.C14H14O2.C11H16.C9H10O2/c1-12-7-18(8-13(2)16(12)5)11-19-9-14(3)17(6)15(4)10-19;1-9-7-11(3-5-13(9)24)15(16(18,19)20,17(21,22)23)12-4-6-14(25)10(2)8-12;1-11-3-5-13(8-15(11)17(19)20)7-14-6-4-12(2)16(9-14)21-10-18;1-9-3-5-11(13(7-9)21(15,16)17)12-6-4-10(2)8-14(12)22(18,19)20;1-9-3-5-11(7-13(9)15)12-6-4-10(2)14(16)8-12;1-7-6-8(2)10(4)11(5)9(7)3;1-6-3-7(2)5-8(4-6)9(10)11/h7-10H,11H2,1-6H3;3-8,24-25H,1-2H3;3-6,8-10H,7H2,1-2H3,(H,19,20);3-8H,1-2H3,(H,15,16,17)(H,18,19,20);3-8,15-16H,1-2H3;6H,1-5H3;3-5H,1-2H3,(H,10,11)
InChIKeyUWPKDLWDVXQILK-UHFFFAOYSA-N
XLogP24.46
TPSA290.56 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001756.08
LogP ≤ 524.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene with MolForge

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Related Compounds

3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
CID 58876495
6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid
CID 59165226
5-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(4-sulfophenyl)benzenesulfonic acid
CID 59816942
[5-[4-[2-[2-Cyano-3-[4-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-yloxy]phenyl]phenoxy]phenyl]propan-2-yl]-3-methoxysulfonylbenzoyl]-2-methylphenyl]methanesulfonic acid
CID 87914813
2-[3-Ethyl-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(2-fluorobutan-2-yl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]hexan-3-yl]-5-(4-hydroxy-3-sulfobenzoyl)benzenesulfonic acid
CID 88898682
4-[2-[4-[4-[3-[3-[3,5-Bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid
CID 89408054
4-[2-Ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid
CID 118477638
2-(1-Adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
CID 123694422
3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid;sulfur trioxide
CID 123834838
3-[4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-6-[1,1,1-trifluoro-4-(3-phenyl-5-sulfobenzoyl)oxy-2-(trifluoromethyl)butan-2-yl]oxynaphthalene-1-sulfonic acid
CID 139379793
3,5-Dimethylbenzoic acid;[5-[(3,4-dimethylphenyl)methyl]-2-methylphenyl] formate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene
CID 157280796
Bis(3-methylphenyl)methanone;bis(4-methylphenyl)methanone;1,2-dimethyl-4-(4-methylphenoxy)benzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol;1-methyl-3-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-2-(2-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-methyl-2-(2-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157710345

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene?
The IUPAC name of 3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene (CID 161213943) is 3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene.
What is the SMILES notation for 3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene?
The canonical SMILES for 3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene is Cc1cc(C(c2ccc(O)c(C)c2)(C(F)(F)F)C(F)(F)F)ccc1O.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)cc(C(=O)O)c1.Cc1cc(Cc2cc(C)c(C)c(C)c2)cc(C)c1C.Cc1ccc(-c2ccc(C)c(O)c2)cc1O.Cc1ccc(-c2ccc(C)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.Cc1ccc(Cc2ccc(C)c(C(=O)O)c2)cc1OC=O.
What is the InChIKey of 3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene?
The InChIKey is UWPKDLWDVXQILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24.C17H14F6O2.C17H16O4.C14H14O6S2.C14H14O2.C11H16.C9H10O2/c1-12-7-18(8-13(2)16(12)5)11-19-9-14(3)17(6)15(4)10-19;1-9-7-11(3-5-13(9)24)15(16(18,19)20,17(21,22)23)12-4-6-14(25)10(2)8-12;1-11-3-5-13(8-15(11)17(19)20)7-14-6-4-12(2)16(9-14)21-10-18;1-9-3-5-11(13(7-9)21(15,16)17)12-6-4-10(2)8-14(12)22(18,19)20;1-9-3-5-11(7-13(9)15)12-6-4-10(2)14(16)8-12;1-7-6-8(2)10(4)11(5)9(7)3;1-6-3-7(2)5-8(4-6)9(10)11/h7-10H,11H2,1-6H3;3-8,24-25H,1-2H3;3-6,8-10H,7H2,1-2H3,(H,19,20);3-8H,1-2H3,(H,15,16,17)(H,18,19,20);3-8,15-16H,1-2H3;6H,1-5H3;3-5H,1-2H3,(H,10,11).
What are the key properties of 3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene?
3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene has a molecular weight of 1756.08 g/mol, XLogP of 24.46, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylbenzoic acid;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene is sourced from PubChem (CID 161213943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).