1,2,3,4,5-pentafluoro-6-[(E)-2-[3-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]phenyl]ethenyl]benzene

C28H19F5OS — CID 132534081

IUPAC1,2,3,4,5-pentafluoro-6-[(E)-2-[3-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]phenyl]ethenyl]benzene
SMILESCc1ccc(S(=O)c2ccccc2-c2c(C)cccc2/C=C/c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C28H19F5OS/c1-16-10-13-19(14-11-16)35(34)22-9-4-3-8-20(22)23-17(2)6-5-7-18(23)12-15-21-24(29)26(31)28(33)27(32)25(21)30/h3-15H,1-2H3/b15-12+
InChIKeyZVDTTZRRLQVDDW-NTCAYCPXSA-N
MW498.52 g/mol
LogP8.00
Rot. Bonds5

About 1,2,3,4,5-pentafluoro-6-[(E)-2-[3-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]phenyl]ethenyl]benzene

1,2,3,4,5-pentafluoro-6-[(E)-2-[3-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]phenyl]ethenyl]benzene (PubChem CID 132534081) has the molecular formula C28H19F5OS and a molecular weight of 498.52 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[(E)-2-[3-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[(E)-2-[3-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]phenyl]ethenyl]benzene
PubChem CID132534081
Molecular FormulaC28H19F5OS
Molecular Weight498.52 g/mol
Exact Mass498.11
IUPAC Name1,2,3,4,5-pentafluoro-6-[(E)-2-[3-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]phenyl]ethenyl]benzene
SMILESCc1ccc(S(=O)c2ccccc2-c2c(C)cccc2/C=C/c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C28H19F5OS/c1-16-10-13-19(14-11-16)35(34)22-9-4-3-8-20(22)23-17(2)6-5-7-18(23)12-15-21-24(29)26(31)28(33)27(32)25(21)30/h3-15H,1-2H3/b15-12+
InChIKeyZVDTTZRRLQVDDW-NTCAYCPXSA-N
XLogP8.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[(E)-2-[3-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]phenyl]ethenyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[(E)-2-[3-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]phenyl]ethenyl]benzene (CID 132534081) is 1,2,3,4,5-pentafluoro-6-[(E)-2-[3-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]phenyl]ethenyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[(E)-2-[3-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]phenyl]ethenyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[(E)-2-[3-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]phenyl]ethenyl]benzene is Cc1ccc(S(=O)c2ccccc2-c2c(C)cccc2/C=C/c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[(E)-2-[3-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]phenyl]ethenyl]benzene?
The InChIKey is ZVDTTZRRLQVDDW-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H19F5OS/c1-16-10-13-19(14-11-16)35(34)22-9-4-3-8-20(22)23-17(2)6-5-7-18(23)12-15-21-24(29)26(31)28(33)27(32)25(21)30/h3-15H,1-2H3/b15-12+.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[(E)-2-[3-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]phenyl]ethenyl]benzene?
1,2,3,4,5-pentafluoro-6-[(E)-2-[3-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]phenyl]ethenyl]benzene has a molecular weight of 498.52 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[(E)-2-[3-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]phenyl]ethenyl]benzene is sourced from PubChem (CID 132534081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).