9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate

C47H61BrF2O8S3 — CID 140547815

IUPAC9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate
SMILESCC(C)(C)c1ccccc1S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCOS(=O)(=O)c1ccc(Br)cc1)(c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C
InChIInChI=1S/C47H61BrF2O8S3/c1-44(2,3)37-23-15-18-26-40(37)59(41-27-19-16-24-38(41)45(4,5)6,42-28-20-17-25-39(42)46(7,8)9)58-61(54,55)47(49,50)43(51)56-33-21-13-11-10-12-14-22-34-57-60(52,53)36-31-29-35(48)30-32-36/h15-20,23-32H,10-14,21-22,33-34H2,1-9H3
InChIKeyCEPBHGJAMXHYAM-UHFFFAOYSA-N
MW968.10 g/mol
LogP13.16
Rot. Bonds19

About 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate

9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate (PubChem CID 140547815) has the molecular formula C47H61BrF2O8S3 and a molecular weight of 968.10 g/mol. Its IUPAC name is 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate.

Molecular Properties

Compound Name9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate
PubChem CID140547815
Molecular FormulaC47H61BrF2O8S3
Molecular Weight968.10 g/mol
Exact Mass966.27
IUPAC Name9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate
SMILESCC(C)(C)c1ccccc1S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCOS(=O)(=O)c1ccc(Br)cc1)(c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C
InChIInChI=1S/C47H61BrF2O8S3/c1-44(2,3)37-23-15-18-26-40(37)59(41-27-19-16-24-38(41)45(4,5)6,42-28-20-17-25-39(42)46(7,8)9)58-61(54,55)47(49,50)43(51)56-33-21-13-11-10-12-14-22-34-57-60(52,53)36-31-29-35(48)30-32-36/h15-20,23-32H,10-14,21-22,33-34H2,1-9H3
InChIKeyCEPBHGJAMXHYAM-UHFFFAOYSA-N
XLogP13.16
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.10
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate with MolForge

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Related Compounds

2-(12-Bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(2-methylphenyl)-diphenylsulfanium
CID 87123750
2-(10-Bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(2-methylphenyl)sulfanium
CID 87123787
2-(6-Bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium
CID 87123880
6-Bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-lambda4-sulfanyl]oxysulfonylacetate
CID 87123881
1,1-Difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium
CID 87123921
8-(4-Methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate
CID 87123923
2-[9-(4-Bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium
CID 87124073
9-(4-Bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-lambda4-sulfanyl]oxysulfonylacetate
CID 87124075
(2-Tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate
CID 87124084
[2-(6-Bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-lambda4-sulfanyl]oxidanium
CID 91168972
[2-[9-(4-Bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-lambda4-sulfanyl]oxidanium
CID 91541503
8-Iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-lambda4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
CID 140547792

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
The IUPAC name of 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate (CID 140547815) is 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate.
What is the SMILES notation for 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
The canonical SMILES for 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate is CC(C)(C)c1ccccc1S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCOS(=O)(=O)c1ccc(Br)cc1)(c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.
What is the InChIKey of 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
The InChIKey is CEPBHGJAMXHYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61BrF2O8S3/c1-44(2,3)37-23-15-18-26-40(37)59(41-27-19-16-24-38(41)45(4,5)6,42-28-20-17-25-39(42)46(7,8)9)58-61(54,55)47(49,50)43(51)56-33-21-13-11-10-12-14-22-34-57-60(52,53)36-31-29-35(48)30-32-36/h15-20,23-32H,10-14,21-22,33-34H2,1-9H3.
What are the key properties of 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate has a molecular weight of 968.10 g/mol, XLogP of 13.16, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate is sourced from PubChem (CID 140547815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).