1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene

C64H72O7S3 — CID 159315322

IUPAC1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccc(C)c(C)c2)cc1C.Cc1ccc(S(=O)(=O)c2cccc(C)c2C)cc1C.Cc1cccc(Oc2cccc(C)c2C)c1C.Cc1cccc(S(=O)(=O)c2cccc(C)c2C)c1C
InChIInChI=1S/3C16H18O2S.C16H18O/c1-11-5-7-15(9-13(11)3)19(17,18)16-8-6-12(2)14(4)10-16;1-11-7-5-9-15(13(11)3)19(17,18)16-10-6-8-12(2)14(16)4;1-11-8-9-15(10-13(11)3)19(17,18)16-7-5-6-12(2)14(16)4;1-11-7-5-9-15(13(11)3)17-16-10-6-8-12(2)14(16)4/h3*5-10H,1-4H3;5-10H,1-4H3
InChIKeyLDBHABRYBHLEBJ-UHFFFAOYSA-N
MW1049.47 g/mol
LogP15.97
Rot. Bonds8

About 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene

1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene (PubChem CID 159315322) has the molecular formula C64H72O7S3 and a molecular weight of 1049.47 g/mol. Its IUPAC name is 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene.

Molecular Properties

Compound Name1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene
PubChem CID159315322
Molecular FormulaC64H72O7S3
Molecular Weight1049.47 g/mol
Exact Mass1048.44
IUPAC Name1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccc(C)c(C)c2)cc1C.Cc1ccc(S(=O)(=O)c2cccc(C)c2C)cc1C.Cc1cccc(Oc2cccc(C)c2C)c1C.Cc1cccc(S(=O)(=O)c2cccc(C)c2C)c1C
InChIInChI=1S/3C16H18O2S.C16H18O/c1-11-5-7-15(9-13(11)3)19(17,18)16-8-6-12(2)14(4)10-16;1-11-7-5-9-15(13(11)3)19(17,18)16-10-6-8-12(2)14(16)4;1-11-8-9-15(10-13(11)3)19(17,18)16-7-5-6-12(2)14(16)4;1-11-7-5-9-15(13(11)3)17-16-10-6-8-12(2)14(16)4/h3*5-10H,1-4H3;5-10H,1-4H3
InChIKeyLDBHABRYBHLEBJ-UHFFFAOYSA-N
XLogP15.97
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.47
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene with MolForge

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Related Compounds

N-[2-(2,3-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide
CID 113100958
1-(2,5-dimethylphenoxy)-2,3-dimethylbenzene
CID 19792455
4-(3,4-dimethylphenyl)sulfonyl-2-methylphenol
CID 20719205
4-(4-ethyl-3-methylphenyl)sulfonyl-1,2-dimethylbenzene
CID 90181116
1,2-dimethoxy-4-methyl-5-(2-methylphenyl)sulfonylbenzene
CID 23312101
1,2-dimethyl-4-methylsulfonylbenzene;ethane
CID 142336805
2-amino-4-(2,3-dimethylphenoxy)benzenesulfonamide
CID 79466920
2-(2,3-dimethylphenoxy)-3-ethylbenzenesulfonamide
CID 69237538
1-(2,3-dimethylphenoxy)-2-methoxy-3,4-dimethylbenzene
CID 91665025
methane;4-[4-(methoxymethoxy)-3-methylphenyl]sulfonyl-1,2-dimethylbenzene
CID 159836116
tetrakis(bis(3,4-dimethylphenyl)methanone);tetrakis(4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene);tris(4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene)
CID 157174733
(2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39620320

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene?
The IUPAC name of 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene (CID 159315322) is 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene.
What is the SMILES notation for 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene?
The canonical SMILES for 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene is Cc1ccc(S(=O)(=O)c2ccc(C)c(C)c2)cc1C.Cc1ccc(S(=O)(=O)c2cccc(C)c2C)cc1C.Cc1cccc(Oc2cccc(C)c2C)c1C.Cc1cccc(S(=O)(=O)c2cccc(C)c2C)c1C.
What is the InChIKey of 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene?
The InChIKey is LDBHABRYBHLEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H18O2S.C16H18O/c1-11-5-7-15(9-13(11)3)19(17,18)16-8-6-12(2)14(4)10-16;1-11-7-5-9-15(13(11)3)19(17,18)16-10-6-8-12(2)14(16)4;1-11-8-9-15(10-13(11)3)19(17,18)16-7-5-6-12(2)14(16)4;1-11-7-5-9-15(13(11)3)17-16-10-6-8-12(2)14(16)4/h3*5-10H,1-4H3;5-10H,1-4H3.
What are the key properties of 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene?
1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene has a molecular weight of 1049.47 g/mol, XLogP of 15.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene is sourced from PubChem (CID 159315322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).