3,6-difluoro-2-nitrobenzenesulfonyl chloride

C6H2ClF2NO4S — CID 131500772

IUPAC3,6-difluoro-2-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1c(F)ccc(F)c1S(=O)(=O)Cl
InChIInChI=1S/C6H2ClF2NO4S/c7-15(13,14)6-4(9)2-1-3(8)5(6)10(11)12/h1-2H
InChIKeyRCYZQISZRSRLTA-UHFFFAOYSA-N
MW257.60 g/mol
LogP1.80
Rot. Bonds2

About 3,6-difluoro-2-nitrobenzenesulfonyl chloride

3,6-difluoro-2-nitrobenzenesulfonyl chloride (PubChem CID 131500772) has the molecular formula C6H2ClF2NO4S and a molecular weight of 257.60 g/mol. Its IUPAC name is 3,6-difluoro-2-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3,6-difluoro-2-nitrobenzenesulfonyl chloride
PubChem CID131500772
Molecular FormulaC6H2ClF2NO4S
Molecular Weight257.60 g/mol
Exact Mass256.94
IUPAC Name3,6-difluoro-2-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1c(F)ccc(F)c1S(=O)(=O)Cl
InChIInChI=1S/C6H2ClF2NO4S/c7-15(13,14)6-4(9)2-1-3(8)5(6)10(11)12/h1-2H
InChIKeyRCYZQISZRSRLTA-UHFFFAOYSA-N
XLogP1.80
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.60
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

3,6-difluoro-2-nitrobenzenesulfonamide
CID 171030354
2-cyano-6-fluoro-3-nitrobenzenesulfonyl chloride
CID 131521575
2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride
CID 171029859
4-fluoro-2-methoxy-3-nitrobenzenesulfonyl chloride
CID 131271024
methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate
CID 172969892
1-(chloromethyl)-2,4-difluoro-3-nitrobenzene
CID 67924530
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride
CID 131613440
5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride
CID 54335107
3-(chloromethyl)-6-fluoro-2-nitroaniline
CID 130848231
6-fluoro-2-hydroxy-3-methylbenzenesulfonyl chloride
CID 122199049
2-chloro-1-fluoro-4-methyl-3-nitrobenzene
CID 130807356

Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-2-nitrobenzenesulfonyl chloride?
The IUPAC name of 3,6-difluoro-2-nitrobenzenesulfonyl chloride (CID 131500772) is 3,6-difluoro-2-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3,6-difluoro-2-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3,6-difluoro-2-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1c(F)ccc(F)c1S(=O)(=O)Cl.
What is the InChIKey of 3,6-difluoro-2-nitrobenzenesulfonyl chloride?
The InChIKey is RCYZQISZRSRLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClF2NO4S/c7-15(13,14)6-4(9)2-1-3(8)5(6)10(11)12/h1-2H.
What are the key properties of 3,6-difluoro-2-nitrobenzenesulfonyl chloride?
3,6-difluoro-2-nitrobenzenesulfonyl chloride has a molecular weight of 257.60 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-2-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 131500772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).