2-fluoro-5-nitrobenzenesulfonyl chloride

C6H3ClFNO4S — CID 12904372

IUPAC2-fluoro-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C6H3ClFNO4S/c7-14(12,13)6-3-4(9(10)11)1-2-5(6)8/h1-3H
InChIKeyVQHGELUKJYOETQ-UHFFFAOYSA-N
MW239.61 g/mol
LogP1.66
Rot. Bonds2

About 2-fluoro-5-nitrobenzenesulfonyl chloride

2-fluoro-5-nitrobenzenesulfonyl chloride (PubChem CID 12904372) has the molecular formula C6H3ClFNO4S and a molecular weight of 239.61 g/mol. Its IUPAC name is 2-fluoro-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-fluoro-5-nitrobenzenesulfonyl chloride
PubChem CID12904372
Molecular FormulaC6H3ClFNO4S
Molecular Weight239.61 g/mol
Exact Mass238.95
IUPAC Name2-fluoro-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C6H3ClFNO4S/c7-14(12,13)6-3-4(9(10)11)1-2-5(6)8/h1-3H
InChIKeyVQHGELUKJYOETQ-UHFFFAOYSA-N
XLogP1.66
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.61
LogP ≤ 51.66
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

4-Nitrobenzenesulfonamide
CID 22784
Sodium 3-nitrobenzenesulfonate
CID 31389
Benzenesulfonamide, 3-nitro-
CID 67138
4-Nitrobenzenesulfonic acid
CID 8740
1,1'-Sulfonylbis(4-fluoro-3-nitrobenzene)
CID 9398
3-Nitrobenzenesulfonic acid
CID 7387
4-Nitrobenzenesulfonyl chloride
CID 7404
Benzenesulfonyl fluoride, 4-chloro-3-nitro-
CID 96713
2-Nitrobenzenesulfonyl chloride
CID 15540
3-Nitrobenzenesulfonyl chloride
CID 8476
2-Nitrobenzenesulphonic acid
CID 6664
1-Nitro-4-trifluoromethanesulfonylbenzene
CID 604099

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-fluoro-5-nitrobenzenesulfonyl chloride (CID 12904372) is 2-fluoro-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-fluoro-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-fluoro-5-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1ccc(F)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-fluoro-5-nitrobenzenesulfonyl chloride?
The InChIKey is VQHGELUKJYOETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClFNO4S/c7-14(12,13)6-3-4(9(10)11)1-2-5(6)8/h1-3H.
What are the key properties of 2-fluoro-5-nitrobenzenesulfonyl chloride?
2-fluoro-5-nitrobenzenesulfonyl chloride has a molecular weight of 239.61 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 12904372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).