1-[(3-chlorophenyl)methyl]phenoxathiine 10,10-dioxide

C19H13ClO3S — CID 10642041

IUPAC1-[(3-chlorophenyl)methyl]phenoxathiine 10,10-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cccc(Cc3cccc(Cl)c3)c21
InChIInChI=1S/C19H13ClO3S/c20-15-7-3-5-13(12-15)11-14-6-4-9-17-19(14)24(21,22)18-10-2-1-8-16(18)23-17/h1-10,12H,11H2
InChIKeyUPCFCWPQVHNFIX-UHFFFAOYSA-N
MW356.83 g/mol
LogP4.87
Rot. Bonds2

About 1-[(3-chlorophenyl)methyl]phenoxathiine 10,10-dioxide

1-[(3-chlorophenyl)methyl]phenoxathiine 10,10-dioxide (PubChem CID 10642041) has the molecular formula C19H13ClO3S and a molecular weight of 356.83 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]phenoxathiine 10,10-dioxide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]phenoxathiine 10,10-dioxide
PubChem CID10642041
Molecular FormulaC19H13ClO3S
Molecular Weight356.83 g/mol
Exact Mass356.03
IUPAC Name1-[(3-chlorophenyl)methyl]phenoxathiine 10,10-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cccc(Cc3cccc(Cl)c3)c21
InChIInChI=1S/C19H13ClO3S/c20-15-7-3-5-13(12-15)11-14-6-4-9-17-19(14)24(21,22)18-10-2-1-8-16(18)23-17/h1-10,12H,11H2
InChIKeyUPCFCWPQVHNFIX-UHFFFAOYSA-N
XLogP4.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]phenoxathiine 10,10-dioxide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]phenoxathiine 10,10-dioxide (CID 10642041) is 1-[(3-chlorophenyl)methyl]phenoxathiine 10,10-dioxide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]phenoxathiine 10,10-dioxide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]phenoxathiine 10,10-dioxide is O=S1(=O)c2ccccc2Oc2cccc(Cc3cccc(Cl)c3)c21.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]phenoxathiine 10,10-dioxide?
The InChIKey is UPCFCWPQVHNFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO3S/c20-15-7-3-5-13(12-15)11-14-6-4-9-17-19(14)24(21,22)18-10-2-1-8-16(18)23-17/h1-10,12H,11H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]phenoxathiine 10,10-dioxide?
1-[(3-chlorophenyl)methyl]phenoxathiine 10,10-dioxide has a molecular weight of 356.83 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]phenoxathiine 10,10-dioxide is sourced from PubChem (CID 10642041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).