2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene

C32H24ClF3O2S — CID 174834184

IUPAC2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene
SMILESCc1ccc(C(F)(F)F)cc1S(=O)(=O)C1CC(c2ccc(Cl)cc2)Cc2ccc3c(ccc4ccccc43)c21
InChIInChI=1S/C32H24ClF3O2S/c1-19-6-11-24(32(34,35)36)18-29(19)39(37,38)30-17-23(20-7-12-25(33)13-8-20)16-22-10-14-27-26-5-3-2-4-21(26)9-15-28(27)31(22)30/h2-15,18,23,30H,16-17H2,1H3
InChIKeyZXTXBERXNJUVBB-UHFFFAOYSA-N
MW565.06 g/mol
LogP9.22
Rot. Bonds3

About 2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene

2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene (PubChem CID 174834184) has the molecular formula C32H24ClF3O2S and a molecular weight of 565.06 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene
PubChem CID174834184
Molecular FormulaC32H24ClF3O2S
Molecular Weight565.06 g/mol
Exact Mass564.11
IUPAC Name2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene
SMILESCc1ccc(C(F)(F)F)cc1S(=O)(=O)C1CC(c2ccc(Cl)cc2)Cc2ccc3c(ccc4ccccc43)c21
InChIInChI=1S/C32H24ClF3O2S/c1-19-6-11-24(32(34,35)36)18-29(19)39(37,38)30-17-23(20-7-12-25(33)13-8-20)16-22-10-14-27-26-5-3-2-4-21(26)9-15-28(27)31(22)30/h2-15,18,23,30H,16-17H2,1H3
InChIKeyZXTXBERXNJUVBB-UHFFFAOYSA-N
XLogP9.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.06
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene (CID 174834184) is 2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene is Cc1ccc(C(F)(F)F)cc1S(=O)(=O)C1CC(c2ccc(Cl)cc2)Cc2ccc3c(ccc4ccccc43)c21.
What is the InChIKey of 2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene?
The InChIKey is ZXTXBERXNJUVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClF3O2S/c1-19-6-11-24(32(34,35)36)18-29(19)39(37,38)30-17-23(20-7-12-25(33)13-8-20)16-22-10-14-27-26-5-3-2-4-21(26)9-15-28(27)31(22)30/h2-15,18,23,30H,16-17H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene?
2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene has a molecular weight of 565.06 g/mol, XLogP of 9.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174834184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).