1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene

C30H26O4S2 — CID 158321253

IUPAC1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene
SMILESCS(=O)(=O)c1ccc(C2=CC=C(c3cccc(C4=CC=C(c5ccc(S(C)(=O)=O)cc5)C4)c3)C2)cc1
InChIInChI=1S/C30H26O4S2/c1-35(31,32)29-14-10-21(11-15-29)25-6-8-27(19-25)23-4-3-5-24(18-23)28-9-7-26(20-28)22-12-16-30(17-13-22)36(2,33)34/h3-18H,19-20H2,1-2H3
InChIKeySMKPEGMRPZWEGS-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.24
Rot. Bonds6

About 1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene

1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene (PubChem CID 158321253) has the molecular formula C30H26O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene.

Molecular Properties

Compound Name1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene
PubChem CID158321253
Molecular FormulaC30H26O4S2
Molecular Weight514.67 g/mol
Exact Mass514.13
IUPAC Name1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene
SMILESCS(=O)(=O)c1ccc(C2=CC=C(c3cccc(C4=CC=C(c5ccc(S(C)(=O)=O)cc5)C4)c3)C2)cc1
InChIInChI=1S/C30H26O4S2/c1-35(31,32)29-14-10-21(11-15-29)25-6-8-27(19-25)23-4-3-5-24(18-23)28-9-7-26(20-28)22-12-16-30(17-13-22)36(2,33)34/h3-18H,19-20H2,1-2H3
InChIKeySMKPEGMRPZWEGS-UHFFFAOYSA-N
XLogP6.24
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529599
4-(4-methylsulfonylphenyl)-3H-furan-2-one
CID 69417140
4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine
CID 22397844
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)benzene
CID 23451389
cyclohexene;1-methylsulfonyl-4-phenylbenzene
CID 68567759
[4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]phosphane
CID 145237067
1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
CID 23451201
bicyclo[3.1.0]hexa-1(6),2,4-triene;methanesulfonyl fluoride
CID 88500838
2-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]propanoic acid
CID 176514258
1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917478
1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene
CID 158379444
1-isocyano-2-(4-methylsulfonylphenyl)benzene
CID 165176438

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene?
The IUPAC name of 1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene (CID 158321253) is 1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene.
What is the SMILES notation for 1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene?
The canonical SMILES for 1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene is CS(=O)(=O)c1ccc(C2=CC=C(c3cccc(C4=CC=C(c5ccc(S(C)(=O)=O)cc5)C4)c3)C2)cc1.
What is the InChIKey of 1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene?
The InChIKey is SMKPEGMRPZWEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O4S2/c1-35(31,32)29-14-10-21(11-15-29)25-6-8-27(19-25)23-4-3-5-24(18-23)28-9-7-26(20-28)22-12-16-30(17-13-22)36(2,33)34/h3-18H,19-20H2,1-2H3.
What are the key properties of 1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene?
1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene has a molecular weight of 514.67 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene is sourced from PubChem (CID 158321253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).