(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate

C13H8F3NO6S — CID 52561299

IUPAC(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
SMILESO=[N+]([O-])c1cccc(OS(=O)(=O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C13H8F3NO6S/c14-13(15,16)22-10-4-2-6-12(8-10)24(20,21)23-11-5-1-3-9(7-11)17(18)19/h1-8H
InChIKeyZVBXAXDWWLJQHE-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.26
Rot. Bonds5

About (3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate

(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate (PubChem CID 52561299) has the molecular formula C13H8F3NO6S and a molecular weight of 363.27 g/mol. Its IUPAC name is (3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
PubChem CID52561299
Molecular FormulaC13H8F3NO6S
Molecular Weight363.27 g/mol
Exact Mass363.00
IUPAC Name(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
SMILESO=[N+]([O-])c1cccc(OS(=O)(=O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C13H8F3NO6S/c14-13(15,16)22-10-4-2-6-12(8-10)24(20,21)23-11-5-1-3-9(7-11)17(18)19/h1-8H
InChIKeyZVBXAXDWWLJQHE-UHFFFAOYSA-N
XLogP3.26
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.26
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl) naphthalene-2-sulfonate
CID 26947503
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 31776008
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
CID 175521219
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
(2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561288
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate
CID 4641931

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of (3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate (CID 52561299) is (3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for (3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for (3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate is O=[N+]([O-])c1cccc(OS(=O)(=O)c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of (3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate?
The InChIKey is ZVBXAXDWWLJQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO6S/c14-13(15,16)22-10-4-2-6-12(8-10)24(20,21)23-11-5-1-3-9(7-11)17(18)19/h1-8H.
What are the key properties of (3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate?
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate has a molecular weight of 363.27 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 52561299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).