2-(difluoromethoxy)-5-ethyl-3-nitrobenzenesulfonyl chloride

C9H8ClF2NO5S — CID 172968876

IUPAC2-(difluoromethoxy)-5-ethyl-3-nitrobenzenesulfonyl chloride
SMILESCCc1cc([N+](=O)[O-])c(OC(F)F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C9H8ClF2NO5S/c1-2-5-3-6(13(14)15)8(18-9(11)12)7(4-5)19(10,16)17/h3-4,9H,2H2,1H3
InChIKeyLPAODTYGGIZBRU-UHFFFAOYSA-N
MW315.68 g/mol
LogP2.69
Rot. Bonds5

About 2-(difluoromethoxy)-5-ethyl-3-nitrobenzenesulfonyl chloride

2-(difluoromethoxy)-5-ethyl-3-nitrobenzenesulfonyl chloride (PubChem CID 172968876) has the molecular formula C9H8ClF2NO5S and a molecular weight of 315.68 g/mol. Its IUPAC name is 2-(difluoromethoxy)-5-ethyl-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(difluoromethoxy)-5-ethyl-3-nitrobenzenesulfonyl chloride
PubChem CID172968876
Molecular FormulaC9H8ClF2NO5S
Molecular Weight315.68 g/mol
Exact Mass314.98
IUPAC Name2-(difluoromethoxy)-5-ethyl-3-nitrobenzenesulfonyl chloride
SMILESCCc1cc([N+](=O)[O-])c(OC(F)F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C9H8ClF2NO5S/c1-2-5-3-6(13(14)15)8(18-9(11)12)7(4-5)19(10,16)17/h3-4,9H,2H2,1H3
InChIKeyLPAODTYGGIZBRU-UHFFFAOYSA-N
XLogP2.69
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 52.69
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-(difluoromethoxy)-5-ethyl-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-(difluoromethoxy)-5-ethyl-3-nitrobenzenesulfonyl chloride (CID 172968876) is 2-(difluoromethoxy)-5-ethyl-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-(difluoromethoxy)-5-ethyl-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-(difluoromethoxy)-5-ethyl-3-nitrobenzenesulfonyl chloride is CCc1cc([N+](=O)[O-])c(OC(F)F)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-(difluoromethoxy)-5-ethyl-3-nitrobenzenesulfonyl chloride?
The InChIKey is LPAODTYGGIZBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO5S/c1-2-5-3-6(13(14)15)8(18-9(11)12)7(4-5)19(10,16)17/h3-4,9H,2H2,1H3.
What are the key properties of 2-(difluoromethoxy)-5-ethyl-3-nitrobenzenesulfonyl chloride?
2-(difluoromethoxy)-5-ethyl-3-nitrobenzenesulfonyl chloride has a molecular weight of 315.68 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-5-ethyl-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172968876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).