3-(3-chloropropyl)-7-fluoro-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide

C16H15ClFNO3S — CID 69259332

IUPAC3-(3-chloropropyl)-7-fluoro-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)C(CCCCl)Oc2ccc(F)cc2N1c1ccccc1
InChIInChI=1S/C16H15ClFNO3S/c17-10-4-7-16-22-15-9-8-12(18)11-14(15)19(23(16,20)21)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10H2
InChIKeyKIJQHQXREXXLQG-UHFFFAOYSA-N
MW355.82 g/mol
LogP4.03
Rot. Bonds4

About 3-(3-chloropropyl)-7-fluoro-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide

3-(3-chloropropyl)-7-fluoro-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide (PubChem CID 69259332) has the molecular formula C16H15ClFNO3S and a molecular weight of 355.82 g/mol. Its IUPAC name is 3-(3-chloropropyl)-7-fluoro-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name3-(3-chloropropyl)-7-fluoro-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide
PubChem CID69259332
Molecular FormulaC16H15ClFNO3S
Molecular Weight355.82 g/mol
Exact Mass355.04
IUPAC Name3-(3-chloropropyl)-7-fluoro-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)C(CCCCl)Oc2ccc(F)cc2N1c1ccccc1
InChIInChI=1S/C16H15ClFNO3S/c17-10-4-7-16-22-15-9-8-12(18)11-14(15)19(23(16,20)21)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10H2
InChIKeyKIJQHQXREXXLQG-UHFFFAOYSA-N
XLogP4.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)-7-fluoro-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide?
The IUPAC name of 3-(3-chloropropyl)-7-fluoro-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide (CID 69259332) is 3-(3-chloropropyl)-7-fluoro-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 3-(3-chloropropyl)-7-fluoro-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 3-(3-chloropropyl)-7-fluoro-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide is O=S1(=O)C(CCCCl)Oc2ccc(F)cc2N1c1ccccc1.
What is the InChIKey of 3-(3-chloropropyl)-7-fluoro-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide?
The InChIKey is KIJQHQXREXXLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO3S/c17-10-4-7-16-22-15-9-8-12(18)11-14(15)19(23(16,20)21)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10H2.
What are the key properties of 3-(3-chloropropyl)-7-fluoro-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide?
3-(3-chloropropyl)-7-fluoro-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide has a molecular weight of 355.82 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-7-fluoro-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 69259332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).