trifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide

C7H6BF3NO2S- — CID 63701574

IUPACtrifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide
SMILESO=[N+]([O-])c1ccc(SC[B-](F)(F)F)cc1
InChIInChI=1S/C7H6BF3NO2S/c9-8(10,11)5-15-7-3-1-6(2-4-7)12(13)14/h1-4H,5H2/q-1
InChIKeyBZHNWGLLJQHUJY-UHFFFAOYSA-N
MW236.00 g/mol
LogP3.07
Rot. Bonds4

About trifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide

trifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide (PubChem CID 63701574) has the molecular formula C7H6BF3NO2S- and a molecular weight of 236.00 g/mol. Its IUPAC name is trifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide
PubChem CID63701574
Molecular FormulaC7H6BF3NO2S-
Molecular Weight236.00 g/mol
Exact Mass236.02
IUPAC Nametrifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide
SMILESO=[N+]([O-])c1ccc(SC[B-](F)(F)F)cc1
InChIInChI=1S/C7H6BF3NO2S/c9-8(10,11)5-15-7-3-1-6(2-4-7)12(13)14/h1-4H,5H2/q-1
InChIKeyBZHNWGLLJQHUJY-UHFFFAOYSA-N
XLogP3.07
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.00
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

2-(4-nitrophenyl)sulfanylacetate
CID 6949291
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
CID 68698105
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
1-butylsulfanyl-4-nitrobenzene
CID 12617397
1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 2826272
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene
CID 12670654
1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
CID 57275569
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
3-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041788
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide?
The IUPAC name of trifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide (CID 63701574) is trifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide.
What is the SMILES notation for trifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide?
The canonical SMILES for trifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide is O=[N+]([O-])c1ccc(SC[B-](F)(F)F)cc1.
What is the InChIKey of trifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide?
The InChIKey is BZHNWGLLJQHUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BF3NO2S/c9-8(10,11)5-15-7-3-1-6(2-4-7)12(13)14/h1-4H,5H2/q-1.
What are the key properties of trifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide?
trifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide has a molecular weight of 236.00 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide is sourced from PubChem (CID 63701574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).