8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide

C20H15ClFNO3S — CID 53245375

IUPAC8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
SMILESO=S1(=O)c2cc(Cl)ccc2Oc2ccccc2CN1Cc1cccc(F)c1
InChIInChI=1S/C20H15ClFNO3S/c21-16-8-9-19-20(11-16)27(24,25)23(12-14-4-3-6-17(22)10-14)13-15-5-1-2-7-18(15)26-19/h1-11H,12-13H2
InChIKeyRYGSVXLJZDMLEI-UHFFFAOYSA-N
MW403.86 g/mol
LogP4.98
Rot. Bonds2

About 8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide

8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide (PubChem CID 53245375) has the molecular formula C20H15ClFNO3S and a molecular weight of 403.86 g/mol. Its IUPAC name is 8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide.

Molecular Properties

Compound Name8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
PubChem CID53245375
Molecular FormulaC20H15ClFNO3S
Molecular Weight403.86 g/mol
Exact Mass403.04
IUPAC Name8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
SMILESO=S1(=O)c2cc(Cl)ccc2Oc2ccccc2CN1Cc1cccc(F)c1
InChIInChI=1S/C20H15ClFNO3S/c21-16-8-9-19-20(11-16)27(24,25)23(12-14-4-3-6-17(22)10-14)13-15-5-1-2-7-18(15)26-19/h1-11H,12-13H2
InChIKeyRYGSVXLJZDMLEI-UHFFFAOYSA-N
XLogP4.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
The IUPAC name of 8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide (CID 53245375) is 8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide.
What is the SMILES notation for 8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
The canonical SMILES for 8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide is O=S1(=O)c2cc(Cl)ccc2Oc2ccccc2CN1Cc1cccc(F)c1.
What is the InChIKey of 8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
The InChIKey is RYGSVXLJZDMLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO3S/c21-16-8-9-19-20(11-16)27(24,25)23(12-14-4-3-6-17(22)10-14)13-15-5-1-2-7-18(15)26-19/h1-11H,12-13H2.
What are the key properties of 8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide has a molecular weight of 403.86 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-[(3-fluorophenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide is sourced from PubChem (CID 53245375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).