benzenesulfonyl-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-1-benzofuran-6-yl]methyl]azanide;praseodymium

C23H16Br2NO5PrS- — CID 59106081

IUPACbenzenesulfonyl-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-1-benzofuran-6-yl]methyl]azanide;praseodymium
SMILESCc1oc2cc(C[N-]S(=O)(=O)c3ccccc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.[Pr]
InChIInChI=1S/C23H16Br2NO5S.Pr/c1-13-21(22(27)15-10-18(24)23(28)19(25)11-15)17-8-7-14(9-20(17)31-13)12-26-32(29,30)16-5-3-2-4-6-16;/h2-11H,12H2,1H3,(H,27,28);/q-1;
InChIKeyFKIBIPRXJOBGHE-UHFFFAOYSA-N
MW719.17 g/mol
LogP6.47
Rot. Bonds6

About benzenesulfonyl-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-1-benzofuran-6-yl]methyl]azanide;praseodymium

benzenesulfonyl-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-1-benzofuran-6-yl]methyl]azanide;praseodymium (PubChem CID 59106081) has the molecular formula C23H16Br2NO5PrS- and a molecular weight of 719.17 g/mol. Its IUPAC name is benzenesulfonyl-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-1-benzofuran-6-yl]methyl]azanide;praseodymium.

Molecular Properties

Compound Namebenzenesulfonyl-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-1-benzofuran-6-yl]methyl]azanide;praseodymium
PubChem CID59106081
Molecular FormulaC23H16Br2NO5PrS-
Molecular Weight719.17 g/mol
Exact Mass716.82
IUPAC Namebenzenesulfonyl-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-1-benzofuran-6-yl]methyl]azanide;praseodymium
SMILESCc1oc2cc(C[N-]S(=O)(=O)c3ccccc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.[Pr]
InChIInChI=1S/C23H16Br2NO5S.Pr/c1-13-21(22(27)15-10-18(24)23(28)19(25)11-15)17-8-7-14(9-20(17)31-13)12-26-32(29,30)16-5-3-2-4-6-16;/h2-11H,12H2,1H3,(H,27,28);/q-1;
InChIKeyFKIBIPRXJOBGHE-UHFFFAOYSA-N
XLogP6.47
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.17
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-1-benzofuran-6-yl]methyl]azanide;praseodymium?
The IUPAC name of benzenesulfonyl-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-1-benzofuran-6-yl]methyl]azanide;praseodymium (CID 59106081) is benzenesulfonyl-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-1-benzofuran-6-yl]methyl]azanide;praseodymium.
What is the SMILES notation for benzenesulfonyl-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-1-benzofuran-6-yl]methyl]azanide;praseodymium?
The canonical SMILES for benzenesulfonyl-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-1-benzofuran-6-yl]methyl]azanide;praseodymium is Cc1oc2cc(C[N-]S(=O)(=O)c3ccccc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.[Pr].
What is the InChIKey of benzenesulfonyl-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-1-benzofuran-6-yl]methyl]azanide;praseodymium?
The InChIKey is FKIBIPRXJOBGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2NO5S.Pr/c1-13-21(22(27)15-10-18(24)23(28)19(25)11-15)17-8-7-14(9-20(17)31-13)12-26-32(29,30)16-5-3-2-4-6-16;/h2-11H,12H2,1H3,(H,27,28);/q-1;.
What are the key properties of benzenesulfonyl-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-1-benzofuran-6-yl]methyl]azanide;praseodymium?
benzenesulfonyl-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-1-benzofuran-6-yl]methyl]azanide;praseodymium has a molecular weight of 719.17 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-1-benzofuran-6-yl]methyl]azanide;praseodymium is sourced from PubChem (CID 59106081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).