4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione

C14H5F3O3S — CID 139657033

IUPAC4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c(F)c(Sc3ccccc3)c(F)c(F)c21
InChIInChI=1S/C14H5F3O3S/c15-9-7-8(14(19)20-13(7)18)10(16)12(11(9)17)21-6-4-2-1-3-5-6/h1-5H
InChIKeyCESMOUBSGZWRCM-UHFFFAOYSA-N
MW310.25 g/mol
LogP3.57
Rot. Bonds2

About 4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione

4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione (PubChem CID 139657033) has the molecular formula C14H5F3O3S and a molecular weight of 310.25 g/mol. Its IUPAC name is 4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione
PubChem CID139657033
Molecular FormulaC14H5F3O3S
Molecular Weight310.25 g/mol
Exact Mass309.99
IUPAC Name4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c(F)c(Sc3ccccc3)c(F)c(F)c21
InChIInChI=1S/C14H5F3O3S/c15-9-7-8(14(19)20-13(7)18)10(16)12(11(9)17)21-6-4-2-1-3-5-6/h1-5H
InChIKeyCESMOUBSGZWRCM-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-tetrafluoro-5,6-bis(phenylsulfanyl)benzene
CID 12686597
1,2,4,5-tetrafluoro-3-phenylsulfanyl-6-(trioxidanylsulfanyl)benzene
CID 59676524
1,4-difluoro-2-phenylsulfanyl-3-(2,3,5,6-tetrafluoroanilino)anthracene-9,10-dione
CID 139730396
4,5-bis(phenylsulfanyl)imidazol-2-one
CID 67701100
CID 66690055
CID 66690055
4,5-difluoro-2-benzofuran-1,3-dione
CID 15106096
3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile
CID 139615522
1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylbenzene
CID 132560479
4,7-difluoro-5-sulfanyl-2-benzofuran-1,3-dione
CID 59861850
1,4-bis[(2-bromophenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene
CID 53349981
phenylsulfanylbenzene;urea
CID 161199097
9-(4-fluorophenyl)sulfanyl-10-phenylphenanthrene
CID 71560273

Frequently Asked Questions

What is the IUPAC name of 4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione?
The IUPAC name of 4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione (CID 139657033) is 4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione?
The canonical SMILES for 4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione is O=C1OC(=O)c2c(F)c(Sc3ccccc3)c(F)c(F)c21.
What is the InChIKey of 4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione?
The InChIKey is CESMOUBSGZWRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F3O3S/c15-9-7-8(14(19)20-13(7)18)10(16)12(11(9)17)21-6-4-2-1-3-5-6/h1-5H.
What are the key properties of 4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione?
4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione has a molecular weight of 310.25 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trifluoro-6-phenylsulfanyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 139657033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).