[2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium

C47H62BrF2O8S3+ — CID 91541503

About [2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium

[2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium (PubChem CID 91541503) has the molecular formula C47H62BrF2O8S3+ and a molecular weight of 969.11 g/mol. Its IUPAC name is [2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium.

Molecular Properties

• Compound Name: [2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium
• PubChem CID: 91541503
• Molecular Formula: C47H62BrF2O8S3+
• Molecular Weight: 969.11 g/mol
• Exact Mass: 967.28
• IUPAC Name: [2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium
• SMILES: CC(C)(C)c1ccc(S([OH+]S(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCOS(=O)(=O)c2ccc(Br)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C47H61BrF2O8S3/c1-44(2,3)35-17-25-39(26-18-35)59(40-27-19-36(20-28-40)45(4,5)6,41-29-21-37(22-30-41)46(7,8)9)58-61(54,55)47(49,50)43(51)56-33-15-13-11-10-12-14-16-34-57-60(52,53)42-31-23-38(48)24-32-42/h17-32H,10-16,33-34H2,1-9H3/p+1
• InChIKey: XDCVMDZVHBFAOT-UHFFFAOYSA-O
• XLogP: 13.23
• TPSA: 116.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.11
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium?

The IUPAC name of [2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium (CID 91541503) is [2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium.

What is the SMILES notation for [2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium?

The canonical SMILES for [2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium is CC(C)(C)c1ccc(S([OH+]S(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCOS(=O)(=O)c2ccc(Br)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of [2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium?

The InChIKey is XDCVMDZVHBFAOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H61BrF2O8S3/c1-44(2,3)35-17-25-39(26-18-35)59(40-27-19-36(20-28-40)45(4,5)6,41-29-21-37(22-30-41)46(7,8)9)58-61(54,55)47(49,50)43(51)56-33-15-13-11-10-12-14-16-34-57-60(52,53)42-31-23-38(48)24-32-42/h17-32H,10-16,33-34H2,1-9H3/p+1.

What are the key properties of [2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium?

[2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium has a molecular weight of 969.11 g/mol, XLogP of 13.23, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 91541503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).