2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride

C8H5ClF3NO5S — CID 172969219

IUPAC2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
SMILESCOc1c([N+](=O)[O-])ccc(C(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C8H5ClF3NO5S/c1-18-6-5(13(14)15)3-2-4(8(10,11)12)7(6)19(9,16)17/h2-3H,1H3
InChIKeySWUAZIGGZDUJBM-UHFFFAOYSA-N
MW319.64 g/mol
LogP2.55
Rot. Bonds3

About 2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride

2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 172969219) has the molecular formula C8H5ClF3NO5S and a molecular weight of 319.64 g/mol. Its IUPAC name is 2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID172969219
Molecular FormulaC8H5ClF3NO5S
Molecular Weight319.64 g/mol
Exact Mass318.95
IUPAC Name2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
SMILESCOc1c([N+](=O)[O-])ccc(C(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C8H5ClF3NO5S/c1-18-6-5(13(14)15)3-2-4(8(10,11)12)7(6)19(9,16)17/h2-3H,1H3
InChIKeySWUAZIGGZDUJBM-UHFFFAOYSA-N
XLogP2.55
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.64
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride (CID 172969219) is 2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride is COc1c([N+](=O)[O-])ccc(C(F)(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of 2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is SWUAZIGGZDUJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO5S/c1-18-6-5(13(14)15)3-2-4(8(10,11)12)7(6)19(9,16)17/h2-3H,1H3.
What are the key properties of 2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride?
2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 319.64 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 172969219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).