(4-nitrophenyl)sulfanyl trifluoromethanesulfonate

C7H4F3NO5S2 — CID 12963238

IUPAC(4-nitrophenyl)sulfanyl trifluoromethanesulfonate
SMILESO=[N+]([O-])c1ccc(SOS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C7H4F3NO5S2/c8-7(9,10)18(14,15)16-17-6-3-1-5(2-4-6)11(12)13/h1-4H
InChIKeyZXTGPRMJLHQMIA-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.47
Rot. Bonds4

About (4-nitrophenyl)sulfanyl trifluoromethanesulfonate

(4-nitrophenyl)sulfanyl trifluoromethanesulfonate (PubChem CID 12963238) has the molecular formula C7H4F3NO5S2 and a molecular weight of 303.24 g/mol. Its IUPAC name is (4-nitrophenyl)sulfanyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl)sulfanyl trifluoromethanesulfonate
PubChem CID12963238
Molecular FormulaC7H4F3NO5S2
Molecular Weight303.24 g/mol
Exact Mass302.95
IUPAC Name(4-nitrophenyl)sulfanyl trifluoromethanesulfonate
SMILESO=[N+]([O-])c1ccc(SOS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C7H4F3NO5S2/c8-7(9,10)18(14,15)16-17-6-3-1-5(2-4-6)11(12)13/h1-4H
InChIKeyZXTGPRMJLHQMIA-UHFFFAOYSA-N
XLogP2.47
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)sulfanyl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-nitro-4-(trifluoromethoxysulfanyl)benzene
CID 21203462
1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene
CID 171061621
[4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate
CID 142735421
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene
CID 12670654
2-(4-nitrophenyl)sulfanyloxyethanol
CID 71051820
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
(4-nitrophenyl)azanium;trifluoromethanesulfonate
CID 15820537
[(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 11541047
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene
CID 175970464
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)sulfanyl trifluoromethanesulfonate?
The IUPAC name of (4-nitrophenyl)sulfanyl trifluoromethanesulfonate (CID 12963238) is (4-nitrophenyl)sulfanyl trifluoromethanesulfonate.
What is the SMILES notation for (4-nitrophenyl)sulfanyl trifluoromethanesulfonate?
The canonical SMILES for (4-nitrophenyl)sulfanyl trifluoromethanesulfonate is O=[N+]([O-])c1ccc(SOS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-nitrophenyl)sulfanyl trifluoromethanesulfonate?
The InChIKey is ZXTGPRMJLHQMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO5S2/c8-7(9,10)18(14,15)16-17-6-3-1-5(2-4-6)11(12)13/h1-4H.
What are the key properties of (4-nitrophenyl)sulfanyl trifluoromethanesulfonate?
(4-nitrophenyl)sulfanyl trifluoromethanesulfonate has a molecular weight of 303.24 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)sulfanyl trifluoromethanesulfonate is sourced from PubChem (CID 12963238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).