2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium

C47H61BrF2O8S3 — CID 87124073

IUPAC2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccccc1[S+](c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.O=C(OCCCCCCCCCOS(=O)(=O)c1ccc(Br)cc1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C30H39S.C17H23BrF2O8S2/c1-28(2,3)22-16-10-13-19-25(22)31(26-20-14-11-17-23(26)29(4,5)6)27-21-15-12-18-24(27)30(7,8)9;18-14-8-10-15(11-9-14)29(22,23)28-13-7-5-3-1-2-4-6-12-27-16(21)17(19,20)30(24,25)26/h10-21H,1-9H3;8-11H,1-7,12-13H2,(H,24,25,26)/q+1;/p-1
InChIKeyTXYDLRFXDWXVRU-UHFFFAOYSA-M
MW968.10 g/mol
LogP12.24
Rot. Bonds17

About 2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium

2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium (PubChem CID 87124073) has the molecular formula C47H61BrF2O8S3 and a molecular weight of 968.10 g/mol. Its IUPAC name is 2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Name2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium
PubChem CID87124073
Molecular FormulaC47H61BrF2O8S3
Molecular Weight968.10 g/mol
Exact Mass966.27
IUPAC Name2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccccc1[S+](c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.O=C(OCCCCCCCCCOS(=O)(=O)c1ccc(Br)cc1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C30H39S.C17H23BrF2O8S2/c1-28(2,3)22-16-10-13-19-25(22)31(26-20-14-11-17-23(26)29(4,5)6)27-21-15-12-18-24(27)30(7,8)9;18-14-8-10-15(11-9-14)29(22,23)28-13-7-5-3-1-2-4-6-12-27-16(21)17(19,20)30(24,25)26/h10-21H,1-9H3;8-11H,1-7,12-13H2,(H,24,25,26)/q+1;/p-1
InChIKeyTXYDLRFXDWXVRU-UHFFFAOYSA-M
XLogP12.24
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.10
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium?
The IUPAC name of 2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium (CID 87124073) is 2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium.
What is the SMILES notation for 2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium?
The canonical SMILES for 2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium is CC(C)(C)c1ccccc1[S+](c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.O=C(OCCCCCCCCCOS(=O)(=O)c1ccc(Br)cc1)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium?
The InChIKey is TXYDLRFXDWXVRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39S.C17H23BrF2O8S2/c1-28(2,3)22-16-10-13-19-25(22)31(26-20-14-11-17-23(26)29(4,5)6)27-21-15-12-18-24(27)30(7,8)9;18-14-8-10-15(11-9-14)29(22,23)28-13-7-5-3-1-2-4-6-12-27-16(21)17(19,20)30(24,25)26/h10-21H,1-9H3;8-11H,1-7,12-13H2,(H,24,25,26)/q+1;/p-1.
What are the key properties of 2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium?
2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium has a molecular weight of 968.10 g/mol, XLogP of 12.24, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium is sourced from PubChem (CID 87124073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).