sodium;(2E)-6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one;2-(3-hydroxy-1,5-dihydroindol-5-id-2-yl)-5-methylindol-3-one;2-(3-hydroxy-1H-indol-2-yl)indol-3-one;sulfur trioxide

C51H31Cl2N4NaO9S3 — CID 157062927

About sodium;(2E)-6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one;2-(3-hydroxy-1,5-dihydroindol-5-id-2-yl)-5-methylindol-3-one;2-(3-hydroxy-1H-indol-2-yl)indol-3-one;sulfur trioxide

sodium;(2E)-6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one;2-(3-hydroxy-1,5-dihydroindol-5-id-2-yl)-5-methylindol-3-one;2-(3-hydroxy-1H-indol-2-yl)indol-3-one;sulfur trioxide (PubChem CID 157062927) has the molecular formula C51H31Cl2N4NaO9S3 and a molecular weight of 1033.92 g/mol. Its IUPAC name is sodium;(2E)-6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one;2-(3-hydroxy-1,5-dihydroindol-5-id-2-yl)-5-methylindol-3-one;2-(3-hydroxy-1H-indol-2-yl)indol-3-one;sulfur trioxide.

Molecular Properties

• Compound Name: sodium;(2E)-6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one;2-(3-hydroxy-1,5-dihydroindol-5-id-2-yl)-5-methylindol-3-one;2-(3-hydroxy-1H-indol-2-yl)indol-3-one;sulfur trioxide
• PubChem CID: 157062927
• Molecular Formula: C51H31Cl2N4NaO9S3
• Molecular Weight: 1033.92 g/mol
• Exact Mass: 1032.05
• IUPAC Name: sodium;(2E)-6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one;2-(3-hydroxy-1,5-dihydroindol-5-id-2-yl)-5-methylindol-3-one;2-(3-hydroxy-1H-indol-2-yl)indol-3-one;sulfur trioxide
• SMILES: Cc1cc(Cl)cc2c1C(=O)/C(=C1\Sc3cc(Cl)cc(C)c3C1=O)S2.Cc1ccc2c(c1)C(=O)C(c1[nH]c3cc[c-]cc3c1O)=N2.O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21.O=S(=O)=O.[Na+]
• InChI: InChI=1S/C18H10Cl2O2S2.C17H11N2O2.C16H10N2O2.Na.O3S/c1-7-3-9(19)5-11-13(7)15(21)17(23-11)18-16(22)14-8(2)4-10(20)6-12(14)24-18;1-9-6-7-13-11(8-9)17(21)15(19-13)14-16(20)10-4-2-3-5-12(10)18-14;19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14;;1-4(2)3/h3-6H,1-2H3;3-8,18,20H,1H3;1-8,17,19H;;/q;-1;;+1;/b18-17+
• InChIKey: SNDNGTGOMGWUAD-MJCKVQKWSA-N
• XLogP: 8.59
• TPSA: 216.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.92
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(2E)-6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one;2-(3-hydroxy-1,5-dihydroindol-5-id-2-yl)-5-methylindol-3-one;2-(3-hydroxy-1H-indol-2-yl)indol-3-one;sulfur trioxide?

The IUPAC name of sodium;(2E)-6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one;2-(3-hydroxy-1,5-dihydroindol-5-id-2-yl)-5-methylindol-3-one;2-(3-hydroxy-1H-indol-2-yl)indol-3-one;sulfur trioxide (CID 157062927) is sodium;(2E)-6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one;2-(3-hydroxy-1,5-dihydroindol-5-id-2-yl)-5-methylindol-3-one;2-(3-hydroxy-1H-indol-2-yl)indol-3-one;sulfur trioxide.

What is the SMILES notation for sodium;(2E)-6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one;2-(3-hydroxy-1,5-dihydroindol-5-id-2-yl)-5-methylindol-3-one;2-(3-hydroxy-1H-indol-2-yl)indol-3-one;sulfur trioxide?

The canonical SMILES for sodium;(2E)-6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one;2-(3-hydroxy-1,5-dihydroindol-5-id-2-yl)-5-methylindol-3-one;2-(3-hydroxy-1H-indol-2-yl)indol-3-one;sulfur trioxide is Cc1cc(Cl)cc2c1C(=O)/C(=C1\Sc3cc(Cl)cc(C)c3C1=O)S2.Cc1ccc2c(c1)C(=O)C(c1[nH]c3cc[c-]cc3c1O)=N2.O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21.O=S(=O)=O.[Na+].

What is the InChIKey of sodium;(2E)-6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one;2-(3-hydroxy-1,5-dihydroindol-5-id-2-yl)-5-methylindol-3-one;2-(3-hydroxy-1H-indol-2-yl)indol-3-one;sulfur trioxide?

The InChIKey is SNDNGTGOMGWUAD-MJCKVQKWSA-N. The full InChI is InChI=1S/C18H10Cl2O2S2.C17H11N2O2.C16H10N2O2.Na.O3S/c1-7-3-9(19)5-11-13(7)15(21)17(23-11)18-16(22)14-8(2)4-10(20)6-12(14)24-18;1-9-6-7-13-11(8-9)17(21)15(19-13)14-16(20)10-4-2-3-5-12(10)18-14;19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14;;1-4(2)3/h3-6H,1-2H3;3-8,18,20H,1H3;1-8,17,19H;;/q;-1;;+1;/b18-17+;;;;.

What are the key properties of sodium;(2E)-6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one;2-(3-hydroxy-1,5-dihydroindol-5-id-2-yl)-5-methylindol-3-one;2-(3-hydroxy-1H-indol-2-yl)indol-3-one;sulfur trioxide?

sodium;(2E)-6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one;2-(3-hydroxy-1,5-dihydroindol-5-id-2-yl)-5-methylindol-3-one;2-(3-hydroxy-1H-indol-2-yl)indol-3-one;sulfur trioxide has a molecular weight of 1033.92 g/mol, XLogP of 8.59, 2 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2E)-6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one;2-(3-hydroxy-1,5-dihydroindol-5-id-2-yl)-5-methylindol-3-one;2-(3-hydroxy-1H-indol-2-yl)indol-3-one;sulfur trioxide is sourced from PubChem (CID 157062927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).