1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene

C25H20O6S3 — CID 147906437

IUPAC1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)cc(S(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C25H20O6S3/c1-19-12-14-22(15-13-19)34(30,31)25-17-23(32(26,27)20-8-4-2-5-9-20)16-24(18-25)33(28,29)21-10-6-3-7-11-21/h2-18H,1H3
InChIKeyIFHAICUCFURVRT-UHFFFAOYSA-N
MW512.63 g/mol
LogP4.49
Rot. Bonds6

About 1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene

1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene (PubChem CID 147906437) has the molecular formula C25H20O6S3 and a molecular weight of 512.63 g/mol. Its IUPAC name is 1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene.

Molecular Properties

Compound Name1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
PubChem CID147906437
Molecular FormulaC25H20O6S3
Molecular Weight512.63 g/mol
Exact Mass512.04
IUPAC Name1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)cc(S(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C25H20O6S3/c1-19-12-14-22(15-13-19)34(30,31)25-17-23(32(26,27)20-8-4-2-5-9-20)16-24(18-25)33(28,29)21-10-6-3-7-11-21/h2-18H,1H3
InChIKeyIFHAICUCFURVRT-UHFFFAOYSA-N
XLogP4.49
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene
CID 162084371
[3-(4-methylphenyl)sulfonylphenyl]-phenyldiazene
CID 162399692
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene?
The IUPAC name of 1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene (CID 147906437) is 1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene.
What is the SMILES notation for 1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene?
The canonical SMILES for 1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene is Cc1ccc(S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)cc(S(=O)(=O)c3ccccc3)c2)cc1.
What is the InChIKey of 1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene?
The InChIKey is IFHAICUCFURVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6S3/c1-19-12-14-22(15-13-19)34(30,31)25-17-23(32(26,27)20-8-4-2-5-9-20)16-24(18-25)33(28,29)21-10-6-3-7-11-21/h2-18H,1H3.
What are the key properties of 1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene?
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene has a molecular weight of 512.63 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene is sourced from PubChem (CID 147906437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).