2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide

C12H7ClO3S — CID 135059698

IUPAC2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide
SMILESO=S1(=O)Oc2ccc(Cl)cc2-c2ccccc21
InChIInChI=1S/C12H7ClO3S/c13-8-5-6-11-10(7-8)9-3-1-2-4-12(9)17(14,15)16-11/h1-7H
InChIKeySPZDCBNJFBXHET-UHFFFAOYSA-N
MW266.70 g/mol
LogP3.09
Rot. Bonds

About 2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide

2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide (PubChem CID 135059698) has the molecular formula C12H7ClO3S and a molecular weight of 266.70 g/mol. Its IUPAC name is 2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide.

Molecular Properties

Compound Name2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide
PubChem CID135059698
Molecular FormulaC12H7ClO3S
Molecular Weight266.70 g/mol
Exact Mass265.98
IUPAC Name2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide
SMILESO=S1(=O)Oc2ccc(Cl)cc2-c2ccccc21
InChIInChI=1S/C12H7ClO3S/c13-8-5-6-11-10(7-8)9-3-1-2-4-12(9)17(14,15)16-11/h1-7H
InChIKeySPZDCBNJFBXHET-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.70
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2,2-dioxo-1,2lambda6,3-benzoxathiazin-4-one
CID 14117914
3-chlorophenanthrene-9,10-dione
CID 67151037
2-(4-chlorophenyl)dibenzothiophene 5,5-dioxide
CID 148523872
6-chloro-4-(trifluoromethyl)-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 11587305
3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid
CID 59800201
2-(3-chlorophenyl)dibenzothiophene 5,5-dioxide
CID 169131798
7,9,10-triiodo-5,5-dioxobenzo[c][1,6,2]benzodioxathiocin-12-one
CID 172505323
3-[(4-chlorophenyl)methyl]-2,2-dioxo-1,2λ6-benzoxathiin-4-one
CID 56930817
N-(2,5-dichlorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 691376
N-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 2301891
2-(2,5-dichlorophenyl)benzaldehyde
CID 58037863
2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid
CID 90412939

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide?
The IUPAC name of 2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide (CID 135059698) is 2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide.
What is the SMILES notation for 2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide?
The canonical SMILES for 2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide is O=S1(=O)Oc2ccc(Cl)cc2-c2ccccc21.
What is the InChIKey of 2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide?
The InChIKey is SPZDCBNJFBXHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClO3S/c13-8-5-6-11-10(7-8)9-3-1-2-4-12(9)17(14,15)16-11/h1-7H.
What are the key properties of 2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide?
2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide has a molecular weight of 266.70 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzo[c][2,1]benzoxathiine 6,6-dioxide is sourced from PubChem (CID 135059698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).