6-methylsulfonyl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene

C20H15F3O3S — CID 166887667

IUPAC6-methylsulfonyl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene
SMILESCS(=O)(=O)c1cc2c(c3ccccc13)OC(c1cc(F)c(F)cc1F)CC2
InChIInChI=1S/C20H15F3O3S/c1-27(24,25)19-8-11-6-7-18(14-9-16(22)17(23)10-15(14)21)26-20(11)13-5-3-2-4-12(13)19/h2-5,8-10,18H,6-7H2,1H3
InChIKeyFGRVRPDEIBMPEF-UHFFFAOYSA-N
MW392.40 g/mol
LogP4.73
Rot. Bonds2

About 6-methylsulfonyl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene

6-methylsulfonyl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene (PubChem CID 166887667) has the molecular formula C20H15F3O3S and a molecular weight of 392.40 g/mol. Its IUPAC name is 6-methylsulfonyl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene.

Molecular Properties

Compound Name6-methylsulfonyl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene
PubChem CID166887667
Molecular FormulaC20H15F3O3S
Molecular Weight392.40 g/mol
Exact Mass392.07
IUPAC Name6-methylsulfonyl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene
SMILESCS(=O)(=O)c1cc2c(c3ccccc13)OC(c1cc(F)c(F)cc1F)CC2
InChIInChI=1S/C20H15F3O3S/c1-27(24,25)19-8-11-6-7-18(14-9-16(22)17(23)10-15(14)21)26-20(11)13-5-3-2-4-12(13)19/h2-5,8-10,18H,6-7H2,1H3
InChIKeyFGRVRPDEIBMPEF-UHFFFAOYSA-N
XLogP4.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 54.73
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 6-methylsulfonyl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene?
The IUPAC name of 6-methylsulfonyl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene (CID 166887667) is 6-methylsulfonyl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene.
What is the SMILES notation for 6-methylsulfonyl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene?
The canonical SMILES for 6-methylsulfonyl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene is CS(=O)(=O)c1cc2c(c3ccccc13)OC(c1cc(F)c(F)cc1F)CC2.
What is the InChIKey of 6-methylsulfonyl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene?
The InChIKey is FGRVRPDEIBMPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O3S/c1-27(24,25)19-8-11-6-7-18(14-9-16(22)17(23)10-15(14)21)26-20(11)13-5-3-2-4-12(13)19/h2-5,8-10,18H,6-7H2,1H3.
What are the key properties of 6-methylsulfonyl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene?
6-methylsulfonyl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene has a molecular weight of 392.40 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-benzo[h]chromene is sourced from PubChem (CID 166887667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).