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

C8H6ClF2NO5S — CID 171027799

IUPAC2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonyl chloride
SMILESCc1cc([N+](=O)[O-])c(OC(F)F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H6ClF2NO5S/c1-4-2-5(12(13)14)7(17-8(10)11)6(3-4)18(9,15)16/h2-3,8H,1H3
InChIKeyJLLHYMAKZZADEX-UHFFFAOYSA-N
MW301.65 g/mol
LogP2.43
Rot. Bonds4

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

2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonyl chloride (PubChem CID 171027799) has the molecular formula C8H6ClF2NO5S and a molecular weight of 301.65 g/mol. Its IUPAC name is 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonyl chloride
PubChem CID171027799
Molecular FormulaC8H6ClF2NO5S
Molecular Weight301.65 g/mol
Exact Mass300.96
IUPAC Name2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonyl chloride
SMILESCc1cc([N+](=O)[O-])c(OC(F)F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H6ClF2NO5S/c1-4-2-5(12(13)14)7(17-8(10)11)6(3-4)18(9,15)16/h2-3,8H,1H3
InChIKeyJLLHYMAKZZADEX-UHFFFAOYSA-N
XLogP2.43
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.65
LogP ≤ 52.43
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-methyl-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonyl chloride (CID 171027799) is 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonyl chloride is Cc1cc([N+](=O)[O-])c(OC(F)F)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonyl chloride?
The InChIKey is JLLHYMAKZZADEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO5S/c1-4-2-5(12(13)14)7(17-8(10)11)6(3-4)18(9,15)16/h2-3,8H,1H3.
What are the key properties of 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonyl chloride?
2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonyl chloride has a molecular weight of 301.65 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-5-methyl-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 171027799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).