3-(3-chloropropyl)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine

C20H19ClFNO3S — CID 69259535

IUPAC3-(3-chloropropyl)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine
SMILESOS1(O)C(CCCCl)Oc2cc3ccccc3cc2N1c1cccc(F)c1
InChIInChI=1S/C20H19ClFNO3S/c21-10-4-9-20-26-19-12-15-6-2-1-5-14(15)11-18(19)23(27(20,24)25)17-8-3-7-16(22)13-17/h1-3,5-8,11-13,20,24-25H,4,9-10H2
InChIKeyPZGFNPASTRPOQU-UHFFFAOYSA-N
MW407.89 g/mol
LogP6.52
Rot. Bonds4

About 3-(3-chloropropyl)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine

3-(3-chloropropyl)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine (PubChem CID 69259535) has the molecular formula C20H19ClFNO3S and a molecular weight of 407.89 g/mol. Its IUPAC name is 3-(3-chloropropyl)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine.

Molecular Properties

Compound Name3-(3-chloropropyl)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine
PubChem CID69259535
Molecular FormulaC20H19ClFNO3S
Molecular Weight407.89 g/mol
Exact Mass407.08
IUPAC Name3-(3-chloropropyl)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine
SMILESOS1(O)C(CCCCl)Oc2cc3ccccc3cc2N1c1cccc(F)c1
InChIInChI=1S/C20H19ClFNO3S/c21-10-4-9-20-26-19-12-15-6-2-1-5-14(15)11-18(19)23(27(20,24)25)17-8-3-7-16(22)13-17/h1-3,5-8,11-13,20,24-25H,4,9-10H2
InChIKeyPZGFNPASTRPOQU-UHFFFAOYSA-N
XLogP6.52
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.89
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine?
The IUPAC name of 3-(3-chloropropyl)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine (CID 69259535) is 3-(3-chloropropyl)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine.
What is the SMILES notation for 3-(3-chloropropyl)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine?
The canonical SMILES for 3-(3-chloropropyl)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine is OS1(O)C(CCCCl)Oc2cc3ccccc3cc2N1c1cccc(F)c1.
What is the InChIKey of 3-(3-chloropropyl)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine?
The InChIKey is PZGFNPASTRPOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO3S/c21-10-4-9-20-26-19-12-15-6-2-1-5-14(15)11-18(19)23(27(20,24)25)17-8-3-7-16(22)13-17/h1-3,5-8,11-13,20,24-25H,4,9-10H2.
What are the key properties of 3-(3-chloropropyl)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine?
3-(3-chloropropyl)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine has a molecular weight of 407.89 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine is sourced from PubChem (CID 69259535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).