2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride

C6H2Cl2FNO4S — CID 172969014

IUPAC2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(F)c(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C6H2Cl2FNO4S/c7-6-4(9)1-3(10(11)12)2-5(6)15(8,13)14/h1-2H
InChIKeyCYPQUKYDNQPHTD-UHFFFAOYSA-N
MW274.06 g/mol
LogP2.31
Rot. Bonds2

About 2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride

2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride (PubChem CID 172969014) has the molecular formula C6H2Cl2FNO4S and a molecular weight of 274.06 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
PubChem CID172969014
Molecular FormulaC6H2Cl2FNO4S
Molecular Weight274.06 g/mol
Exact Mass272.91
IUPAC Name2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(F)c(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C6H2Cl2FNO4S/c7-6-4(9)1-3(10(11)12)2-5(6)15(8,13)14/h1-2H
InChIKeyCYPQUKYDNQPHTD-UHFFFAOYSA-N
XLogP2.31
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 52.31
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-fluoro-2-hydroxy-5-nitrobenzenesulfonyl chloride
CID 82915288
3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969400
3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride
CID 81106047
3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 131521565
2,3-difluoro-5-nitrobenzenesulfonamide
CID 63841468
2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 82927294
2-(2-ethoxyethoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457157
4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969609
3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
CID 104805777
3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969412
3-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969288
2-chloro-5-cyano-3-fluorobenzenesulfonyl chloride
CID 130882205

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride (CID 172969014) is 2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1cc(F)c(Cl)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride?
The InChIKey is CYPQUKYDNQPHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2FNO4S/c7-6-4(9)1-3(10(11)12)2-5(6)15(8,13)14/h1-2H.
What are the key properties of 2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride?
2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride has a molecular weight of 274.06 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).