1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene

C44H44O8S4 — CID 162084371

IUPAC1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene
SMILESCc1cc(C)cc(S(=O)(=O)c2ccc(S(=O)(=O)c3cc(C)cc(C)c3)cc2)c1.Cc1cc(C)cc(S(=O)(=O)c2cccc(S(=O)(=O)c3cc(C)cc(C)c3)c2)c1
InChIInChI=1S/2C22H22O4S2/c1-15-9-16(2)12-21(11-15)27(23,24)19-5-7-20(8-6-19)28(25,26)22-13-17(3)10-18(4)14-22;1-15-8-16(2)11-21(10-15)27(23,24)19-6-5-7-20(14-19)28(25,26)22-12-17(3)9-18(4)13-22/h2*5-14H,1-4H3
InChIKeyZCTMLRFIGKBPIB-UHFFFAOYSA-N
MW829.10 g/mol
LogP9.17
Rot. Bonds8

About 1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene

1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene (PubChem CID 162084371) has the molecular formula C44H44O8S4 and a molecular weight of 829.10 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene
PubChem CID162084371
Molecular FormulaC44H44O8S4
Molecular Weight829.10 g/mol
Exact Mass828.19
IUPAC Name1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene
SMILESCc1cc(C)cc(S(=O)(=O)c2ccc(S(=O)(=O)c3cc(C)cc(C)c3)cc2)c1.Cc1cc(C)cc(S(=O)(=O)c2cccc(S(=O)(=O)c3cc(C)cc(C)c3)c2)c1
InChIInChI=1S/2C22H22O4S2/c1-15-9-16(2)12-21(11-15)27(23,24)19-5-7-20(8-6-19)28(25,26)22-13-17(3)10-18(4)14-22;1-15-8-16(2)11-21(10-15)27(23,24)19-6-5-7-20(14-19)28(25,26)22-12-17(3)9-18(4)13-22/h2*5-14H,1-4H3
InChIKeyZCTMLRFIGKBPIB-UHFFFAOYSA-N
XLogP9.17
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.10
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
4-(3-methylphenyl)sulfonylphenol
CID 19739466
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
1,3,5-trimethyl-2-(3-methylphenyl)sulfonylbenzene
CID 5134322
3-(3-methylphenyl)sulfonylphenol
CID 134285490
[3-(4-methylphenyl)sulfonylphenyl]methanamine
CID 117036589
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
[3-(4-methylphenyl)sulfonylphenyl]-phenyldiazene
CID 162399692
1-[4-[4-[4-[4-[4-[4-(3,5-dimethylphenoxy)phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]-3,5-dimethylbenzene
CID 118474119
sodium 3-methylbenzenesulfonate
CID 23684709
1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158013343

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene?
The IUPAC name of 1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene (CID 162084371) is 1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene.
What is the SMILES notation for 1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene?
The canonical SMILES for 1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene is Cc1cc(C)cc(S(=O)(=O)c2ccc(S(=O)(=O)c3cc(C)cc(C)c3)cc2)c1.Cc1cc(C)cc(S(=O)(=O)c2cccc(S(=O)(=O)c3cc(C)cc(C)c3)c2)c1.
What is the InChIKey of 1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene?
The InChIKey is ZCTMLRFIGKBPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22O4S2/c1-15-9-16(2)12-21(11-15)27(23,24)19-5-7-20(8-6-19)28(25,26)22-13-17(3)10-18(4)14-22;1-15-8-16(2)11-21(10-15)27(23,24)19-6-5-7-20(14-19)28(25,26)22-12-17(3)9-18(4)13-22/h2*5-14H,1-4H3.
What are the key properties of 1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene?
1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene has a molecular weight of 829.10 g/mol, XLogP of 9.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene is sourced from PubChem (CID 162084371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).