(5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide

C6H3BClF3NO4S- — CID 166000870

IUPAC(5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1[B-](F)(F)F
InChIInChI=1S/C6H3BClF3NO4S/c8-17(15,16)4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H/q-1
InChIKeyFPQTZQGMZOLWAM-UHFFFAOYSA-N
MW288.42 g/mol
LogP1.58
Rot. Bonds3

About (5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide

(5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide (PubChem CID 166000870) has the molecular formula C6H3BClF3NO4S- and a molecular weight of 288.42 g/mol. Its IUPAC name is (5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide.

Molecular Properties

Compound Name(5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide
PubChem CID166000870
Molecular FormulaC6H3BClF3NO4S-
Molecular Weight288.42 g/mol
Exact Mass287.95
IUPAC Name(5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1[B-](F)(F)F
InChIInChI=1S/C6H3BClF3NO4S/c8-17(15,16)4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H/q-1
InChIKeyFPQTZQGMZOLWAM-UHFFFAOYSA-N
XLogP1.58
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride
CID 159793173
4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride
CID 125453006
(2-chloro-3-nitrophenyl)-trifluoroboranuide
CID 167720613
4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969609
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
4-(3-amino-3-oxoprop-1-ynyl)-3-nitrobenzenesulfonyl chloride
CID 172969468
3,4-dibromo-5-nitrobenzenesulfonyl chloride
CID 172969305
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149
4-(2-ethoxyethynyl)-3-nitrobenzenesulfonyl chloride
CID 172969464
sodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide
CID 160958433

Frequently Asked Questions

What is the IUPAC name of (5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide?
The IUPAC name of (5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide (CID 166000870) is (5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide.
What is the SMILES notation for (5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide?
The canonical SMILES for (5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide is O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1[B-](F)(F)F.
What is the InChIKey of (5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide?
The InChIKey is FPQTZQGMZOLWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BClF3NO4S/c8-17(15,16)4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H/q-1.
What are the key properties of (5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide?
(5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide has a molecular weight of 288.42 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide is sourced from PubChem (CID 166000870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).