2,3,5,6-tetrafluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]benzenesulfonamide

C16H15F4NO2S2 — CID 71584333

IUPAC2,3,5,6-tetrafluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]benzenesulfonamide
SMILESCc1cc(C)c(CSc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)c(C)c1
InChIInChI=1S/C16H15F4NO2S2/c1-7-4-8(2)10(9(3)5-7)6-24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18/h4-5H,6H2,1-3H3,(H2,21,22,23)
InChIKeyBPYBAELOXGVWRV-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.11
Rot. Bonds4

About 2,3,5,6-tetrafluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]benzenesulfonamide

2,3,5,6-tetrafluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]benzenesulfonamide (PubChem CID 71584333) has the molecular formula C16H15F4NO2S2 and a molecular weight of 393.43 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]benzenesulfonamide
PubChem CID71584333
Molecular FormulaC16H15F4NO2S2
Molecular Weight393.43 g/mol
Exact Mass393.05
IUPAC Name2,3,5,6-tetrafluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]benzenesulfonamide
SMILESCc1cc(C)c(CSc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)c(C)c1
InChIInChI=1S/C16H15F4NO2S2/c1-7-4-8(2)10(9(3)5-7)6-24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18/h4-5H,6H2,1-3H3,(H2,21,22,23)
InChIKeyBPYBAELOXGVWRV-UHFFFAOYSA-N
XLogP4.11
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide
CID 71584328
2,3,5,6-Tetrafluoro-4-[(2-phenylethyl)thio]benzenesulfonamide
CID 71584331
2,3,5,6-Tetrafluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide
CID 71584332
2-[[2-(Difluoromethylsulfanyl)phenyl]methylsulfonylmethyl]-1,4-dimethylbenzene
CID 45900399
1,4-Difluoro-2-methylsulfonyl-5-[5-[4-methyl-3-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene
CID 22745564
1,4-Difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene
CID 22745929
5-[5-(3,4-Dimethylphenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene
CID 22745998
1,3-Difluoro-2-methylsulfonyl-5-[5-[4-methyl-3-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene
CID 22746846
1,3-Difluoro-2-methylsulfonyl-5-[5-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzene
CID 22747267
2-[(Benzenesulfonyl)methyl]-4'-fluoro-3,3',5-trimethyl-1,1'-biphenyl
CID 54133177
1,4-Difluoro-2-methylsulfonyl-5-[2-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,3-dien-1-yl]benzene
CID 69880126
1,3-Difluoro-2-methylsulfonyl-5-[2-[3-methyl-4-(trifluoromethyl)phenyl]cyclopenta-1,3-dien-1-yl]benzene
CID 69880484

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]benzenesulfonamide?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]benzenesulfonamide (CID 71584333) is 2,3,5,6-tetrafluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]benzenesulfonamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]benzenesulfonamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]benzenesulfonamide is Cc1cc(C)c(CSc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)c(C)c1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]benzenesulfonamide?
The InChIKey is BPYBAELOXGVWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4NO2S2/c1-7-4-8(2)10(9(3)5-7)6-24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18/h4-5H,6H2,1-3H3,(H2,21,22,23).
What are the key properties of 2,3,5,6-tetrafluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]benzenesulfonamide?
2,3,5,6-tetrafluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]benzenesulfonamide has a molecular weight of 393.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]benzenesulfonamide is sourced from PubChem (CID 71584333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).