1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene

C13H7F3INO2S — CID 91877782

IUPAC1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(I)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C13H7F3INO2S/c14-13(15,16)11-7-10(5-6-12(11)17)21-9-3-1-8(2-4-9)18(19)20/h1-7H
InChIKeyXOUGJDWFAXYIEO-UHFFFAOYSA-N
MW425.17 g/mol
LogP5.37
Rot. Bonds3

About 1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene

1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene (PubChem CID 91877782) has the molecular formula C13H7F3INO2S and a molecular weight of 425.17 g/mol. Its IUPAC name is 1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene
PubChem CID91877782
Molecular FormulaC13H7F3INO2S
Molecular Weight425.17 g/mol
Exact Mass424.92
IUPAC Name1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(I)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C13H7F3INO2S/c14-13(15,16)11-7-10(5-6-12(11)17)21-9-3-1-8(2-4-9)18(19)20/h1-7H
InChIKeyXOUGJDWFAXYIEO-UHFFFAOYSA-N
XLogP5.37
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.17
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene
CID 91879907
2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene
CID 91878929
4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
CID 91878576
4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile
CID 91878204
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine
CID 114563010
4-chloro-6-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)pyrimidine
CID 106768660
1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene
CID 175344107
2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 62948505
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene
CID 12670654
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene (CID 91877782) is 1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(Sc2ccc(I)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene?
The InChIKey is XOUGJDWFAXYIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3INO2S/c14-13(15,16)11-7-10(5-6-12(11)17)21-9-3-1-8(2-4-9)18(19)20/h1-7H.
What are the key properties of 1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene?
1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene has a molecular weight of 425.17 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 91877782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).