1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene

C13H5Cl2F5OS — CID 139147686

IUPAC1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene
SMILESO=[S@](Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H5Cl2F5OS/c14-5-1-2-8(7(15)3-5)22(21)4-6-9(16)11(18)13(20)12(19)10(6)17/h1-3H,4H2/t22-/m1/s1
InChIKeyNJDUHVKDVAXBKO-JOCHJYFZSA-N
MW375.15 g/mol
LogP5.00
Rot. Bonds3

About 1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene

1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 139147686) has the molecular formula C13H5Cl2F5OS and a molecular weight of 375.15 g/mol. Its IUPAC name is 1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID139147686
Molecular FormulaC13H5Cl2F5OS
Molecular Weight375.15 g/mol
Exact Mass373.94
IUPAC Name1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene
SMILESO=[S@](Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H5Cl2F5OS/c14-5-1-2-8(7(15)3-5)22(21)4-6-9(16)11(18)13(20)12(19)10(6)17/h1-3H,4H2/t22-/m1/s1
InChIKeyNJDUHVKDVAXBKO-JOCHJYFZSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.15
LogP ≤ 55.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene (CID 139147686) is 1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene is O=[S@](Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is NJDUHVKDVAXBKO-JOCHJYFZSA-N. The full InChI is InChI=1S/C13H5Cl2F5OS/c14-5-1-2-8(7(15)3-5)22(21)4-6-9(16)11(18)13(20)12(19)10(6)17/h1-3H,4H2/t22-/m1/s1.
What are the key properties of 1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene?
1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 375.15 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(R)-(2,4-dichlorophenyl)sulfinyl]methyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 139147686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).