8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide

C16H14ClNO3S — CID 46850281

IUPAC8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
SMILESC=CCN1Cc2ccccc2Oc2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C16H14ClNO3S/c1-2-9-18-11-12-5-3-4-6-14(12)21-15-8-7-13(17)10-16(15)22(18,19)20/h2-8,10H,1,9,11H2
InChIKeyMLWIRLMKNBOGMB-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.82
Rot. Bonds2

About 8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide

8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide (PubChem CID 46850281) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is 8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide.

Molecular Properties

Compound Name8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
PubChem CID46850281
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Name8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
SMILESC=CCN1Cc2ccccc2Oc2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C16H14ClNO3S/c1-2-9-18-11-12-5-3-4-6-14(12)21-15-8-7-13(17)10-16(15)22(18,19)20/h2-8,10H,1,9,11H2
InChIKeyMLWIRLMKNBOGMB-UHFFFAOYSA-N
XLogP3.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
The IUPAC name of 8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide (CID 46850281) is 8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide.
What is the SMILES notation for 8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
The canonical SMILES for 8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide is C=CCN1Cc2ccccc2Oc2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of 8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
The InChIKey is MLWIRLMKNBOGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c1-2-9-18-11-12-5-3-4-6-14(12)21-15-8-7-13(17)10-16(15)22(18,19)20/h2-8,10H,1,9,11H2.
What are the key properties of 8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide has a molecular weight of 335.81 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-prop-2-enyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide is sourced from PubChem (CID 46850281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).