3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene

C102H112O13S3 — CID 159979358

IUPAC3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene
SMILESCOS(=O)(=O)c1cc(C)ccc1-c1ccc(C)cc1S(=O)(=O)OC.Cc1cc(C)cc(C(=O)O)c1.Cc1ccc(C)cc1.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C)c(C)c4)cc3)cc2)cc1C.Cc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)c(C)c2)cc1C.Cc1cccc(C)c1
InChIInChI=1S/C31H32O2.C16H18O6S2.C16H18O2S.C14H14O.C9H10O2.2C8H10/c1-21-7-13-29(19-23(21)3)32-27-15-9-25(10-16-27)31(5,6)26-11-17-28(18-12-26)33-30-14-8-22(2)24(4)20-30;1-11-5-7-13(15(9-11)23(17,18)21-3)14-8-6-12(2)10-16(14)24(19,20)22-4;1-11-5-7-15(9-13(11)3)19(17,18)16-8-6-12(2)14(4)10-16;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-6-3-7(2)5-8(4-6)9(10)11;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7/h7-20H,1-6H3;5-10H,1-4H3;5-10H,1-4H3;3-10H,1-2H3;3-5H,1-2H3,(H,10,11);2*3-6H,1-2H3
InChIKeyOFOFHYXFEYQVPE-UHFFFAOYSA-N
MW1642.21 g/mol
LogP25.93
Rot. Bonds16

About 3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene

3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene (PubChem CID 159979358) has the molecular formula C102H112O13S3 and a molecular weight of 1642.21 g/mol. Its IUPAC name is 3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Name3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene
PubChem CID159979358
Molecular FormulaC102H112O13S3
Molecular Weight1642.21 g/mol
Exact Mass1640.73
IUPAC Name3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene
SMILESCOS(=O)(=O)c1cc(C)ccc1-c1ccc(C)cc1S(=O)(=O)OC.Cc1cc(C)cc(C(=O)O)c1.Cc1ccc(C)cc1.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C)c(C)c4)cc3)cc2)cc1C.Cc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)c(C)c2)cc1C.Cc1cccc(C)c1
InChIInChI=1S/C31H32O2.C16H18O6S2.C16H18O2S.C14H14O.C9H10O2.2C8H10/c1-21-7-13-29(19-23(21)3)32-27-15-9-25(10-16-27)31(5,6)26-11-17-28(18-12-26)33-30-14-8-22(2)24(4)20-30;1-11-5-7-13(15(9-11)23(17,18)21-3)14-8-6-12(2)10-16(14)24(19,20)22-4;1-11-5-7-15(9-13(11)3)19(17,18)16-8-6-12(2)14(4)10-16;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-6-3-7(2)5-8(4-6)9(10)11;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7/h7-20H,1-6H3;5-10H,1-4H3;5-10H,1-4H3;3-10H,1-2H3;3-5H,1-2H3,(H,10,11);2*3-6H,1-2H3
InChIKeyOFOFHYXFEYQVPE-UHFFFAOYSA-N
XLogP25.93
TPSA185.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001642.21
LogP ≤ 525.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene with MolForge

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Related Compounds

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CID 10558196
Ro 46-8515
CID 160370
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58658211
3-[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]phenyl]sulfanylpropane-1-sulfonic acid
CID 58693264
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58769498
3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
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[3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite
CID 58795320
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-(4-methylsulfonylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]phenyl]methanone
CID 58795329
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
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[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone
CID 59228894
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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene?
The IUPAC name of 3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene (CID 159979358) is 3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene.
What is the SMILES notation for 3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene?
The canonical SMILES for 3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene is COS(=O)(=O)c1cc(C)ccc1-c1ccc(C)cc1S(=O)(=O)OC.Cc1cc(C)cc(C(=O)O)c1.Cc1ccc(C)cc1.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C)c(C)c4)cc3)cc2)cc1C.Cc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)c(C)c2)cc1C.Cc1cccc(C)c1.
What is the InChIKey of 3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene?
The InChIKey is OFOFHYXFEYQVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O2.C16H18O6S2.C16H18O2S.C14H14O.C9H10O2.2C8H10/c1-21-7-13-29(19-23(21)3)32-27-15-9-25(10-16-27)31(5,6)26-11-17-28(18-12-26)33-30-14-8-22(2)24(4)20-30;1-11-5-7-13(15(9-11)23(17,18)21-3)14-8-6-12(2)10-16(14)24(19,20)22-4;1-11-5-7-15(9-13(11)3)19(17,18)16-8-6-12(2)14(4)10-16;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-6-3-7(2)5-8(4-6)9(10)11;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7/h7-20H,1-6H3;5-10H,1-4H3;5-10H,1-4H3;3-10H,1-2H3;3-5H,1-2H3,(H,10,11);2*3-6H,1-2H3.
What are the key properties of 3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene?
3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene has a molecular weight of 1642.21 g/mol, XLogP of 25.93, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylbenzoic acid;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methyl 2-(2-methoxysulfonyl-4-methylphenyl)-5-methylbenzenesulfonate;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 159979358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).