3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride

C8H6ClFO4S — CID 171009670

IUPAC3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride
SMILESCOc1c(F)cc(C=O)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClFO4S/c1-14-8-6(10)2-5(4-11)3-7(8)15(9,12)13/h2-4H,1H3
InChIKeyKYRWYPKZWQUFBS-UHFFFAOYSA-N
MW252.65 g/mol
LogP1.57
Rot. Bonds3

About 3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride

3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride (PubChem CID 171009670) has the molecular formula C8H6ClFO4S and a molecular weight of 252.65 g/mol. Its IUPAC name is 3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride
PubChem CID171009670
Molecular FormulaC8H6ClFO4S
Molecular Weight252.65 g/mol
Exact Mass251.97
IUPAC Name3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride
SMILESCOc1c(F)cc(C=O)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClFO4S/c1-14-8-6(10)2-5(4-11)3-7(8)15(9,12)13/h2-4H,1H3
InChIKeyKYRWYPKZWQUFBS-UHFFFAOYSA-N
XLogP1.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride (CID 171009670) is 3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride is COc1c(F)cc(C=O)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride?
The InChIKey is KYRWYPKZWQUFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO4S/c1-14-8-6(10)2-5(4-11)3-7(8)15(9,12)13/h2-4H,1H3.
What are the key properties of 3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride?
3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride has a molecular weight of 252.65 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 171009670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).