4-fluoro-3-isocyanobenzenesulfonyl chloride

C7H3ClFNO2S — CID 168801017

IUPAC4-fluoro-3-isocyanobenzenesulfonyl chloride
SMILES[C-]#[N+]c1cc(S(=O)(=O)Cl)ccc1F
InChIInChI=1S/C7H3ClFNO2S/c1-10-7-4-5(13(8,11)12)2-3-6(7)9/h2-4H
InChIKeyCJBICZLYMUNTER-UHFFFAOYSA-N
MW219.62 g/mol
LogP2.30
Rot. Bonds1

About 4-fluoro-3-isocyanobenzenesulfonyl chloride

4-fluoro-3-isocyanobenzenesulfonyl chloride (PubChem CID 168801017) has the molecular formula C7H3ClFNO2S and a molecular weight of 219.62 g/mol. Its IUPAC name is 4-fluoro-3-isocyanobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-fluoro-3-isocyanobenzenesulfonyl chloride
PubChem CID168801017
Molecular FormulaC7H3ClFNO2S
Molecular Weight219.62 g/mol
Exact Mass218.96
IUPAC Name4-fluoro-3-isocyanobenzenesulfonyl chloride
SMILES[C-]#[N+]c1cc(S(=O)(=O)Cl)ccc1F
InChIInChI=1S/C7H3ClFNO2S/c1-10-7-4-5(13(8,11)12)2-3-6(7)9/h2-4H
InChIKeyCJBICZLYMUNTER-UHFFFAOYSA-N
XLogP2.30
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.62
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-isocyanobenzenesulfonyl chloride?
The IUPAC name of 4-fluoro-3-isocyanobenzenesulfonyl chloride (CID 168801017) is 4-fluoro-3-isocyanobenzenesulfonyl chloride.
What is the SMILES notation for 4-fluoro-3-isocyanobenzenesulfonyl chloride?
The canonical SMILES for 4-fluoro-3-isocyanobenzenesulfonyl chloride is [C-]#[N+]c1cc(S(=O)(=O)Cl)ccc1F.
What is the InChIKey of 4-fluoro-3-isocyanobenzenesulfonyl chloride?
The InChIKey is CJBICZLYMUNTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClFNO2S/c1-10-7-4-5(13(8,11)12)2-3-6(7)9/h2-4H.
What are the key properties of 4-fluoro-3-isocyanobenzenesulfonyl chloride?
4-fluoro-3-isocyanobenzenesulfonyl chloride has a molecular weight of 219.62 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-isocyanobenzenesulfonyl chloride is sourced from PubChem (CID 168801017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).