1-[benzenesulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene

C25H17F3O2S — CID 18457143

IUPAC1-[benzenesulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene
SMILESO=S(=O)(c1ccccc1)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H17F3O2S/c26-21-12-6-18(7-13-21)25(19-8-14-22(27)15-9-19,20-10-16-23(28)17-11-20)31(29,30)24-4-2-1-3-5-24/h1-17H
InChIKeyMQTPJDOKIFTYKU-UHFFFAOYSA-N
MW438.47 g/mol
LogP5.87
Rot. Bonds5

About 1-[benzenesulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene

1-[benzenesulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene (PubChem CID 18457143) has the molecular formula C25H17F3O2S and a molecular weight of 438.47 g/mol. Its IUPAC name is 1-[benzenesulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[benzenesulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene
PubChem CID18457143
Molecular FormulaC25H17F3O2S
Molecular Weight438.47 g/mol
Exact Mass438.09
IUPAC Name1-[benzenesulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene
SMILESO=S(=O)(c1ccccc1)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H17F3O2S/c26-21-12-6-18(7-13-21)25(19-8-14-22(27)15-9-19,20-10-16-23(28)17-11-20)31(29,30)24-4-2-1-3-5-24/h1-17H
InChIKeyMQTPJDOKIFTYKU-UHFFFAOYSA-N
XLogP5.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[benzenesulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene?
The IUPAC name of 1-[benzenesulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene (CID 18457143) is 1-[benzenesulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene.
What is the SMILES notation for 1-[benzenesulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene?
The canonical SMILES for 1-[benzenesulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene is O=S(=O)(c1ccccc1)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[benzenesulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene?
The InChIKey is MQTPJDOKIFTYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3O2S/c26-21-12-6-18(7-13-21)25(19-8-14-22(27)15-9-19,20-10-16-23(28)17-11-20)31(29,30)24-4-2-1-3-5-24/h1-17H.
What are the key properties of 1-[benzenesulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene?
1-[benzenesulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene has a molecular weight of 438.47 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzenesulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene is sourced from PubChem (CID 18457143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).