(8-benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone

C26H12Cl4O3S — CID 19906799

IUPAC(8-benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(C(=O)c3ccccc3)c1Cl)O2
InChIInChI=1S/C26H12Cl4O3S/c27-15-11-17-25(21(29)19(15)23(31)13-7-3-1-4-8-13)34-26-18(33-17)12-16(28)20(22(26)30)24(32)14-9-5-2-6-10-14/h1-12H
InChIKeyPTKNASKLDGEHED-UHFFFAOYSA-N
MW546.26 g/mol
LogP9.02
Rot. Bonds4

About (8-benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone

(8-benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone (PubChem CID 19906799) has the molecular formula C26H12Cl4O3S and a molecular weight of 546.26 g/mol. Its IUPAC name is (8-benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(8-benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone
PubChem CID19906799
Molecular FormulaC26H12Cl4O3S
Molecular Weight546.26 g/mol
Exact Mass543.93
IUPAC Name(8-benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(C(=O)c3ccccc3)c1Cl)O2
InChIInChI=1S/C26H12Cl4O3S/c27-15-11-17-25(21(29)19(15)23(31)13-7-3-1-4-8-13)34-26-18(33-17)12-16(28)20(22(26)30)24(32)14-9-5-2-6-10-14/h1-12H
InChIKeyPTKNASKLDGEHED-UHFFFAOYSA-N
XLogP9.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.26
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8-benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone?
The IUPAC name of (8-benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone (CID 19906799) is (8-benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone.
What is the SMILES notation for (8-benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone?
The canonical SMILES for (8-benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone is O=C(c1ccccc1)c1c(Cl)cc2c(c1Cl)Sc1c(cc(Cl)c(C(=O)c3ccccc3)c1Cl)O2.
What is the InChIKey of (8-benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone?
The InChIKey is PTKNASKLDGEHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12Cl4O3S/c27-15-11-17-25(21(29)19(15)23(31)13-7-3-1-4-8-13)34-26-18(33-17)12-16(28)20(22(26)30)24(32)14-9-5-2-6-10-14/h1-12H.
What are the key properties of (8-benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone?
(8-benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone has a molecular weight of 546.26 g/mol, XLogP of 9.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzoyl-1,3,7,9-tetrachlorophenoxathiin-2-yl)-phenylmethanone is sourced from PubChem (CID 19906799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).