2-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride

C8H6ClF2NO6S2 — CID 115509884

IUPAC2-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride
SMILESO=[N+]([O-])c1c(F)cc(F)cc1S(=O)(=O)CCS(=O)(=O)Cl
InChIInChI=1S/C8H6ClF2NO6S2/c9-20(17,18)2-1-19(15,16)7-4-5(10)3-6(11)8(7)12(13)14/h3-4H,1-2H2
InChIKeySZAZWCOJUCCPFX-UHFFFAOYSA-N
MW349.72 g/mol
LogP1.22
Rot. Bonds5

About 2-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride

2-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride (PubChem CID 115509884) has the molecular formula C8H6ClF2NO6S2 and a molecular weight of 349.72 g/mol. Its IUPAC name is 2-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride.

Molecular Properties

Compound Name2-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride
PubChem CID115509884
Molecular FormulaC8H6ClF2NO6S2
Molecular Weight349.72 g/mol
Exact Mass348.93
IUPAC Name2-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride
SMILESO=[N+]([O-])c1c(F)cc(F)cc1S(=O)(=O)CCS(=O)(=O)Cl
InChIInChI=1S/C8H6ClF2NO6S2/c9-20(17,18)2-1-19(15,16)7-4-5(10)3-6(11)8(7)12(13)14/h3-4H,1-2H2
InChIKeySZAZWCOJUCCPFX-UHFFFAOYSA-N
XLogP1.22
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.72
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride?
The IUPAC name of 2-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride (CID 115509884) is 2-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride.
What is the SMILES notation for 2-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride?
The canonical SMILES for 2-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride is O=[N+]([O-])c1c(F)cc(F)cc1S(=O)(=O)CCS(=O)(=O)Cl.
What is the InChIKey of 2-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride?
The InChIKey is SZAZWCOJUCCPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO6S2/c9-20(17,18)2-1-19(15,16)7-4-5(10)3-6(11)8(7)12(13)14/h3-4H,1-2H2.
What are the key properties of 2-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride?
2-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride has a molecular weight of 349.72 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-2-nitrophenyl)sulfonylethanesulfonyl chloride is sourced from PubChem (CID 115509884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).