1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene

C15H11F5O4S — CID 167079785

IUPAC1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene
SMILESCOc1ccc(OCc2c(F)c(F)c(F)c(F)c2S(C)(=O)=O)cc1F
InChIInChI=1S/C15H11F5O4S/c1-23-10-4-3-7(5-9(10)16)24-6-8-11(17)12(18)13(19)14(20)15(8)25(2,21)22/h3-5H,6H2,1-2H3
InChIKeyRBSOZAUXCSTPNT-UHFFFAOYSA-N
MW382.31 g/mol
LogP3.37
Rot. Bonds5

About 1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene

1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene (PubChem CID 167079785) has the molecular formula C15H11F5O4S and a molecular weight of 382.31 g/mol. Its IUPAC name is 1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene.

Molecular Properties

Compound Name1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene
PubChem CID167079785
Molecular FormulaC15H11F5O4S
Molecular Weight382.31 g/mol
Exact Mass382.03
IUPAC Name1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene
SMILESCOc1ccc(OCc2c(F)c(F)c(F)c(F)c2S(C)(=O)=O)cc1F
InChIInChI=1S/C15H11F5O4S/c1-23-10-4-3-7(5-9(10)16)24-6-8-11(17)12(18)13(19)14(20)15(8)25(2,21)22/h3-5H,6H2,1-2H3
InChIKeyRBSOZAUXCSTPNT-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene?
The IUPAC name of 1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene (CID 167079785) is 1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene.
What is the SMILES notation for 1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene?
The canonical SMILES for 1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene is COc1ccc(OCc2c(F)c(F)c(F)c(F)c2S(C)(=O)=O)cc1F.
What is the InChIKey of 1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene?
The InChIKey is RBSOZAUXCSTPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5O4S/c1-23-10-4-3-7(5-9(10)16)24-6-8-11(17)12(18)13(19)14(20)15(8)25(2,21)22/h3-5H,6H2,1-2H3.
What are the key properties of 1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene?
1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene has a molecular weight of 382.31 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene is sourced from PubChem (CID 167079785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).