2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-methylphenyl)sulfanium

C33H41BrF2O5S2 — CID 87123784

IUPAC2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-methylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(OCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C21H21S.C12H21BrF2O5S/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;13-9-7-5-3-1-2-4-6-8-10-20-11(16)12(14,15)21(17,18)19/h4-15H,1-3H3;1-10H2,(H,17,18,19)/q+1;/p-1
InChIKeyNWKKXABEKGIPPC-UHFFFAOYSA-M
MW699.72 g/mol
LogP8.89
Rot. Bonds15

About 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-methylphenyl)sulfanium

2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-methylphenyl)sulfanium (PubChem CID 87123784) has the molecular formula C33H41BrF2O5S2 and a molecular weight of 699.72 g/mol. Its IUPAC name is 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-methylphenyl)sulfanium
PubChem CID87123784
Molecular FormulaC33H41BrF2O5S2
Molecular Weight699.72 g/mol
Exact Mass698.15
IUPAC Name2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-methylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(OCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C21H21S.C12H21BrF2O5S/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;13-9-7-5-3-1-2-4-6-8-10-20-11(16)12(14,15)21(17,18)19/h4-15H,1-3H3;1-10H2,(H,17,18,19)/q+1;/p-1
InChIKeyNWKKXABEKGIPPC-UHFFFAOYSA-M
XLogP8.89
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.72
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-methylphenyl)sulfanium?
The IUPAC name of 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-methylphenyl)sulfanium (CID 87123784) is 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-methylphenyl)sulfanium.
What is the SMILES notation for 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-methylphenyl)sulfanium?
The canonical SMILES for 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-methylphenyl)sulfanium is Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(OCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-methylphenyl)sulfanium?
The InChIKey is NWKKXABEKGIPPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21S.C12H21BrF2O5S/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;13-9-7-5-3-1-2-4-6-8-10-20-11(16)12(14,15)21(17,18)19/h4-15H,1-3H3;1-10H2,(H,17,18,19)/q+1;/p-1.
What are the key properties of 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-methylphenyl)sulfanium?
2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-methylphenyl)sulfanium has a molecular weight of 699.72 g/mol, XLogP of 8.89, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-methylphenyl)sulfanium is sourced from PubChem (CID 87123784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).