2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium

C38H51BrF2O5S2 — CID 87123880

IUPAC2-(6-bromohexoxy)-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(OCCCCCCBr)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C30H39S.C8H13BrF2O5S/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;9-5-3-1-2-4-6-16-7(12)8(10,11)17(13,14)15/h10-21H,1-9H3;1-6H2,(H,13,14,15)/q+1;/p-1
InChIKeyVXSPBHSWLLICDG-UHFFFAOYSA-M
MW769.86 g/mol
LogP10.30
Rot. Bonds11

About 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium

2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium (PubChem CID 87123880) has the molecular formula C38H51BrF2O5S2 and a molecular weight of 769.86 g/mol. Its IUPAC name is 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Name2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium
PubChem CID87123880
Molecular FormulaC38H51BrF2O5S2
Molecular Weight769.86 g/mol
Exact Mass768.23
IUPAC Name2-(6-bromohexoxy)-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(OCCCCCCBr)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C30H39S.C8H13BrF2O5S/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;9-5-3-1-2-4-6-16-7(12)8(10,11)17(13,14)15/h10-21H,1-9H3;1-6H2,(H,13,14,15)/q+1;/p-1
InChIKeyVXSPBHSWLLICDG-UHFFFAOYSA-M
XLogP10.30
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.86
LogP ≤ 510.30
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-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium?
The IUPAC name of 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium (CID 87123880) is 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium.
What is the SMILES notation for 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium?
The canonical SMILES for 2-(6-bromohexoxy)-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(OCCCCCCBr)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium?
The InChIKey is VXSPBHSWLLICDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39S.C8H13BrF2O5S/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;9-5-3-1-2-4-6-16-7(12)8(10,11)17(13,14)15/h10-21H,1-9H3;1-6H2,(H,13,14,15)/q+1;/p-1.
What are the key properties of 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium?
2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium has a molecular weight of 769.86 g/mol, XLogP of 10.30, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium is sourced from PubChem (CID 87123880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).