(2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate

C32H39F2IO5S2 — CID 87124084

IUPAC(2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate
SMILESCC(C)(C)c1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCCCCCCCCI)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C22H23S.C10H17F2IO5S/c1-22(2,3)20-16-10-11-17-21(20)23(18-12-6-4-7-13-18)19-14-8-5-9-15-19;11-10(12,19(15,16)17)9(14)18-8-6-4-2-1-3-5-7-13/h4-17H,1-3H3;1-8H2,(H,15,16,17)/q+1;/p-1
InChIKeyZAMQMEKZHCZOFC-UHFFFAOYSA-M
MW732.69 g/mol
LogP8.52
Rot. Bonds13

About (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate

(2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate (PubChem CID 87124084) has the molecular formula C32H39F2IO5S2 and a molecular weight of 732.69 g/mol. Its IUPAC name is (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate.

Molecular Properties

Compound Name(2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate
PubChem CID87124084
Molecular FormulaC32H39F2IO5S2
Molecular Weight732.69 g/mol
Exact Mass732.13
IUPAC Name(2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate
SMILESCC(C)(C)c1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCCCCCCCCI)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C22H23S.C10H17F2IO5S/c1-22(2,3)20-16-10-11-17-21(20)23(18-12-6-4-7-13-18)19-14-8-5-9-15-19;11-10(12,19(15,16)17)9(14)18-8-6-4-2-1-3-5-7-13/h4-17H,1-3H3;1-8H2,(H,15,16,17)/q+1;/p-1
InChIKeyZAMQMEKZHCZOFC-UHFFFAOYSA-M
XLogP8.52
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.69
LogP ≤ 58.52
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': 'iodine', '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-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate?
The IUPAC name of (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate (CID 87124084) is (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate.
What is the SMILES notation for (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate?
The canonical SMILES for (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate is CC(C)(C)c1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCCCCCCCCI)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate?
The InChIKey is ZAMQMEKZHCZOFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C10H17F2IO5S/c1-22(2,3)20-16-10-11-17-21(20)23(18-12-6-4-7-13-18)19-14-8-5-9-15-19;11-10(12,19(15,16)17)9(14)18-8-6-4-2-1-3-5-7-13/h4-17H,1-3H3;1-8H2,(H,15,16,17)/q+1;/p-1.
What are the key properties of (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate?
(2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate has a molecular weight of 732.69 g/mol, XLogP of 8.52, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate is sourced from PubChem (CID 87124084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).