5-bromo-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid;5-bromo-2-formylbenzenesulfonic acid;4-fluorobenzene-1,3-diol;bis(sulfur trioxide)

C32H19Br2F3O18S4 — CID 159690392

IUPAC5-bromo-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid;5-bromo-2-formylbenzenesulfonic acid;4-fluorobenzene-1,3-diol;bis(sulfur trioxide)
SMILESO=Cc1ccc(Br)cc1S(=O)(=O)O.O=S(=O)=O.O=S(=O)=O.O=c1cc2oc3cc(O)c(F)cc3c(-c3ccc(Br)cc3S(=O)(=O)O)c-2cc1F.Oc1ccc(F)c(O)c1
InChIInChI=1S/C19H9BrF2O6S.C7H5BrO4S.C6H5FO2.2O3S/c20-8-1-2-9(18(3-8)29(25,26)27)19-10-4-12(21)14(23)6-16(10)28-17-7-15(24)13(22)5-11(17)19;8-6-2-1-5(4-9)7(3-6)13(10,11)12;7-5-2-1-4(8)3-6(5)9;2*1-4(2)3/h1-7,23H,(H,25,26,27);1-4H,(H,10,11,12);1-3,8-9H;;
InChIKeyMWIIRBSTPFEIKW-UHFFFAOYSA-N
MW1036.56 g/mol
LogP5.29
Rot. Bonds4

About 5-bromo-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid;5-bromo-2-formylbenzenesulfonic acid;4-fluorobenzene-1,3-diol;bis(sulfur trioxide)

5-bromo-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid;5-bromo-2-formylbenzenesulfonic acid;4-fluorobenzene-1,3-diol;bis(sulfur trioxide) (PubChem CID 159690392) has the molecular formula C32H19Br2F3O18S4 and a molecular weight of 1036.56 g/mol. Its IUPAC name is 5-bromo-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid;5-bromo-2-formylbenzenesulfonic acid;4-fluorobenzene-1,3-diol;bis(sulfur trioxide).

Molecular Properties

Compound Name5-bromo-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid;5-bromo-2-formylbenzenesulfonic acid;4-fluorobenzene-1,3-diol;bis(sulfur trioxide)
PubChem CID159690392
Molecular FormulaC32H19Br2F3O18S4
Molecular Weight1036.56 g/mol
Exact Mass1033.78
IUPAC Name5-bromo-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid;5-bromo-2-formylbenzenesulfonic acid;4-fluorobenzene-1,3-diol;bis(sulfur trioxide)
SMILESO=Cc1ccc(Br)cc1S(=O)(=O)O.O=S(=O)=O.O=S(=O)=O.O=c1cc2oc3cc(O)c(F)cc3c(-c3ccc(Br)cc3S(=O)(=O)O)c-2cc1F.Oc1ccc(F)c(O)c1
InChIInChI=1S/C19H9BrF2O6S.C7H5BrO4S.C6H5FO2.2O3S/c20-8-1-2-9(18(3-8)29(25,26)27)19-10-4-12(21)14(23)6-16(10)28-17-7-15(24)13(22)5-11(17)19;8-6-2-1-5(4-9)7(3-6)13(10,11)12;7-5-2-1-4(8)3-6(5)9;2*1-4(2)3/h1-7,23H,(H,25,26,27);1-4H,(H,10,11,12);1-3,8-9H;;
InChIKeyMWIIRBSTPFEIKW-UHFFFAOYSA-N
XLogP5.29
TPSA319.13 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.56
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid;5-bromo-2-formylbenzenesulfonic acid;4-fluorobenzene-1,3-diol;bis(sulfur trioxide)?
The IUPAC name of 5-bromo-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid;5-bromo-2-formylbenzenesulfonic acid;4-fluorobenzene-1,3-diol;bis(sulfur trioxide) (CID 159690392) is 5-bromo-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid;5-bromo-2-formylbenzenesulfonic acid;4-fluorobenzene-1,3-diol;bis(sulfur trioxide).
What is the SMILES notation for 5-bromo-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid;5-bromo-2-formylbenzenesulfonic acid;4-fluorobenzene-1,3-diol;bis(sulfur trioxide)?
The canonical SMILES for 5-bromo-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid;5-bromo-2-formylbenzenesulfonic acid;4-fluorobenzene-1,3-diol;bis(sulfur trioxide) is O=Cc1ccc(Br)cc1S(=O)(=O)O.O=S(=O)=O.O=S(=O)=O.O=c1cc2oc3cc(O)c(F)cc3c(-c3ccc(Br)cc3S(=O)(=O)O)c-2cc1F.Oc1ccc(F)c(O)c1.
What is the InChIKey of 5-bromo-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid;5-bromo-2-formylbenzenesulfonic acid;4-fluorobenzene-1,3-diol;bis(sulfur trioxide)?
The InChIKey is MWIIRBSTPFEIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9BrF2O6S.C7H5BrO4S.C6H5FO2.2O3S/c20-8-1-2-9(18(3-8)29(25,26)27)19-10-4-12(21)14(23)6-16(10)28-17-7-15(24)13(22)5-11(17)19;8-6-2-1-5(4-9)7(3-6)13(10,11)12;7-5-2-1-4(8)3-6(5)9;2*1-4(2)3/h1-7,23H,(H,25,26,27);1-4H,(H,10,11,12);1-3,8-9H;;.
What are the key properties of 5-bromo-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid;5-bromo-2-formylbenzenesulfonic acid;4-fluorobenzene-1,3-diol;bis(sulfur trioxide)?
5-bromo-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid;5-bromo-2-formylbenzenesulfonic acid;4-fluorobenzene-1,3-diol;bis(sulfur trioxide) has a molecular weight of 1036.56 g/mol, XLogP of 5.29, 4 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid;5-bromo-2-formylbenzenesulfonic acid;4-fluorobenzene-1,3-diol;bis(sulfur trioxide) is sourced from PubChem (CID 159690392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).