2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one

C45H78O9S2 — CID 159572893

IUPAC2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one
SMILESC.C.C.C.C.C.CC(C)(C)C.CC(C)=O.COc1ccc(Cc2ccc(OC)cc2)cc1.COc1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1.CS(C)(=O)=O
InChIInChI=1S/C15H16O2.C14H14O4S.C5H12.C3H6O.C2H6O2S.6CH4/c1-16-14-7-3-12(4-8-14)11-13-5-9-15(17-2)10-6-13;1-17-11-3-7-13(8-4-11)19(15,16)14-9-5-12(18-2)6-10-14;1-5(2,3)4;1-3(2)4;1-5(2,3)4;;;;;;/h3-10H,11H2,1-2H3;3-10H,1-2H3;1-4H3;1-2H3;1-2H3;6*1H4
InChIKeyMIAUGXAMZLPRAG-UHFFFAOYSA-N
MW827.24 g/mol
LogP11.96
Rot. Bonds8

About 2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one

2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one (PubChem CID 159572893) has the molecular formula C45H78O9S2 and a molecular weight of 827.24 g/mol. Its IUPAC name is 2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one.

Molecular Properties

Compound Name2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one
PubChem CID159572893
Molecular FormulaC45H78O9S2
Molecular Weight827.24 g/mol
Exact Mass826.51
IUPAC Name2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one
SMILESC.C.C.C.C.C.CC(C)(C)C.CC(C)=O.COc1ccc(Cc2ccc(OC)cc2)cc1.COc1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1.CS(C)(=O)=O
InChIInChI=1S/C15H16O2.C14H14O4S.C5H12.C3H6O.C2H6O2S.6CH4/c1-16-14-7-3-12(4-8-14)11-13-5-9-15(17-2)10-6-13;1-17-11-3-7-13(8-4-11)19(15,16)14-9-5-12(18-2)6-10-14;1-5(2,3)4;1-3(2)4;1-5(2,3)4;;;;;;/h3-10H,11H2,1-2H3;3-10H,1-2H3;1-4H3;1-2H3;1-2H3;6*1H4
InChIKeyMIAUGXAMZLPRAG-UHFFFAOYSA-N
XLogP11.96
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.24
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-methoxy-4-[[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]methyl]benzene
CID 91541647
[4-(4-methoxyphenyl)sulfonylphenyl]methanol
CID 70863002
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenyl]methanol
CID 90128560
4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene
CID 58427648
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135
[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate
CID 2379395
[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898
[4-(4-methoxyphenyl)sulfonylphenyl] hypoiodite
CID 118689702
1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene
CID 91532312
formaldehyde;methyl 4-(4-methoxyphenyl)sulfonylbenzoate
CID 143113216
methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 90873606

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one?
The IUPAC name of 2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one (CID 159572893) is 2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one.
What is the SMILES notation for 2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one?
The canonical SMILES for 2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one is C.C.C.C.C.C.CC(C)(C)C.CC(C)=O.COc1ccc(Cc2ccc(OC)cc2)cc1.COc1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1.CS(C)(=O)=O.
What is the InChIKey of 2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one?
The InChIKey is MIAUGXAMZLPRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2.C14H14O4S.C5H12.C3H6O.C2H6O2S.6CH4/c1-16-14-7-3-12(4-8-14)11-13-5-9-15(17-2)10-6-13;1-17-11-3-7-13(8-4-11)19(15,16)14-9-5-12(18-2)6-10-14;1-5(2,3)4;1-3(2)4;1-5(2,3)4;;;;;;/h3-10H,11H2,1-2H3;3-10H,1-2H3;1-4H3;1-2H3;1-2H3;6*1H4.
What are the key properties of 2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one?
2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one has a molecular weight of 827.24 g/mol, XLogP of 11.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one is sourced from PubChem (CID 159572893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).