1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene

C13H6F5NO3S — CID 132605369

IUPAC1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(S(=O)Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H6F5NO3S/c14-9-8(10(15)12(17)13(18)11(9)16)5-23(22)7-3-1-6(2-4-7)19(20)21/h1-4H,5H2
InChIKeyCGOOIYROORERKI-UHFFFAOYSA-N
MW351.25 g/mol
LogP3.60
Rot. Bonds4

About 1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene

1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene (PubChem CID 132605369) has the molecular formula C13H6F5NO3S and a molecular weight of 351.25 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene
PubChem CID132605369
Molecular FormulaC13H6F5NO3S
Molecular Weight351.25 g/mol
Exact Mass351.00
IUPAC Name1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(S(=O)Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H6F5NO3S/c14-9-8(10(15)12(17)13(18)11(9)16)5-23(22)7-3-1-6(2-4-7)19(20)21/h1-4H,5H2
InChIKeyCGOOIYROORERKI-UHFFFAOYSA-N
XLogP3.60
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 61288843
1-(4-fluorophenyl)sulfinyl-4-nitrobenzene
CID 21200948
1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789
1-butylsulfinyl-4-nitrobenzene
CID 12617400
zinc bis(4-nitrobenzenesulfinate)
CID 6098243
3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol
CID 70527134
3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 81145310
1-[(S)-ethenylsulfinyl]-4-nitrobenzene
CID 138974020
1-nitro-4-[(S)-phenylsulfinyl]benzene
CID 93233774
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane
CID 167594513
1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene
CID 135075556

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene (CID 132605369) is 1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene is O=[N+]([O-])c1ccc(S(=O)Cc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene?
The InChIKey is CGOOIYROORERKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5NO3S/c14-9-8(10(15)12(17)13(18)11(9)16)5-23(22)7-3-1-6(2-4-7)19(20)21/h1-4H,5H2.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene?
1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene has a molecular weight of 351.25 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene is sourced from PubChem (CID 132605369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).