2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride

C9H7ClF3NO5S — CID 43246993

IUPAC2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
SMILESCc1cc(OCC(F)(F)F)c([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C9H7ClF3NO5S/c1-5-2-7(19-4-9(11,12)13)6(14(15)16)3-8(5)20(10,17)18/h2-3H,4H2,1H3
InChIKeyGGEHOZJDQIWVGZ-UHFFFAOYSA-N
MW333.67 g/mol
LogP2.77
Rot. Bonds4

About 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride

2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride (PubChem CID 43246993) has the molecular formula C9H7ClF3NO5S and a molecular weight of 333.67 g/mol. Its IUPAC name is 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
PubChem CID43246993
Molecular FormulaC9H7ClF3NO5S
Molecular Weight333.67 g/mol
Exact Mass332.97
IUPAC Name2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
SMILESCc1cc(OCC(F)(F)F)c([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C9H7ClF3NO5S/c1-5-2-7(19-4-9(11,12)13)6(14(15)16)3-8(5)20(10,17)18/h2-3H,4H2,1H3
InChIKeyGGEHOZJDQIWVGZ-UHFFFAOYSA-N
XLogP2.77
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.67
LogP ≤ 52.77
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-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride?
The IUPAC name of 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride (CID 43246993) is 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride is Cc1cc(OCC(F)(F)F)c([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride?
The InChIKey is GGEHOZJDQIWVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO5S/c1-5-2-7(19-4-9(11,12)13)6(14(15)16)3-8(5)20(10,17)18/h2-3H,4H2,1H3.
What are the key properties of 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride?
2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride has a molecular weight of 333.67 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 43246993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).