9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene

C26H19F3O3S — CID 130392000

IUPAC9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene
SMILESCS(=O)(=O)c1ccc(-c2ccc3ccc4c(c3c2)CCC(c2cc(F)c(F)cc2F)O4)cc1
InChIInChI=1S/C26H19F3O3S/c1-33(30,31)18-7-4-15(5-8-18)17-3-2-16-6-10-25-19(20(16)12-17)9-11-26(32-25)21-13-23(28)24(29)14-22(21)27/h2-8,10,12-14,26H,9,11H2,1H3
InChIKeyBNGUWPYQWKXKTL-UHFFFAOYSA-N
MW468.50 g/mol
LogP6.39
Rot. Bonds3

About 9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene

9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene (PubChem CID 130392000) has the molecular formula C26H19F3O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is 9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene.

Molecular Properties

Compound Name9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene
PubChem CID130392000
Molecular FormulaC26H19F3O3S
Molecular Weight468.50 g/mol
Exact Mass468.10
IUPAC Name9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene
SMILESCS(=O)(=O)c1ccc(-c2ccc3ccc4c(c3c2)CCC(c2cc(F)c(F)cc2F)O4)cc1
InChIInChI=1S/C26H19F3O3S/c1-33(30,31)18-7-4-15(5-8-18)17-3-2-16-6-10-25-19(20(16)12-17)9-11-26(32-25)21-13-23(28)24(29)14-22(21)27/h2-8,10,12-14,26H,9,11H2,1H3
InChIKeyBNGUWPYQWKXKTL-UHFFFAOYSA-N
XLogP6.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene?
The IUPAC name of 9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene (CID 130392000) is 9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene.
What is the SMILES notation for 9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene?
The canonical SMILES for 9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene is CS(=O)(=O)c1ccc(-c2ccc3ccc4c(c3c2)CCC(c2cc(F)c(F)cc2F)O4)cc1.
What is the InChIKey of 9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene?
The InChIKey is BNGUWPYQWKXKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3O3S/c1-33(30,31)18-7-4-15(5-8-18)17-3-2-16-6-10-25-19(20(16)12-17)9-11-26(32-25)21-13-23(28)24(29)14-22(21)27/h2-8,10,12-14,26H,9,11H2,1H3.
What are the key properties of 9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene?
9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene has a molecular weight of 468.50 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene is sourced from PubChem (CID 130392000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).