(2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate

C20H11BrO5S — CID 17391386

IUPAC(2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(Oc1ccccc1Br)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C20H11BrO5S/c21-15-6-2-3-7-16(15)26-20(23)12-9-10-14-18(11-12)27(24,25)17-8-4-1-5-13(17)19(14)22/h1-11H
InChIKeyPVSUHWGCVSHTBH-UHFFFAOYSA-N
MW443.27 g/mol
LogP4.05
Rot. Bonds2

About (2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate

(2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 17391386) has the molecular formula C20H11BrO5S and a molecular weight of 443.27 g/mol. Its IUPAC name is (2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name(2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID17391386
Molecular FormulaC20H11BrO5S
Molecular Weight443.27 g/mol
Exact Mass441.95
IUPAC Name(2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(Oc1ccccc1Br)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C20H11BrO5S/c21-15-6-2-3-7-16(15)26-20(23)12-9-10-14-18(11-12)27(24,25)17-8-4-1-5-13(17)19(14)22/h1-11H
InChIKeyPVSUHWGCVSHTBH-UHFFFAOYSA-N
XLogP4.05
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of (2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate (CID 17391386) is (2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for (2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for (2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate is O=C(Oc1ccccc1Br)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of (2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is PVSUHWGCVSHTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrO5S/c21-15-6-2-3-7-16(15)26-20(23)12-9-10-14-18(11-12)27(24,25)17-8-4-1-5-13(17)19(14)22/h1-11H.
What are the key properties of (2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate?
(2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 443.27 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 17391386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).