difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium

C28H34F2O3S2 — CID 159227547

IUPACdifluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium
SMILESCCCCCCCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)F
InChIInChI=1S/C27H33S.CH2F2O3S/c1-2-3-4-5-6-7-10-15-24-20-22-27(23-21-24)28(25-16-11-8-12-17-25)26-18-13-9-14-19-26;2-1(3)7(4,5)6/h8-9,11-14,16-23H,2-7,10,15H2,1H3;1H,(H,4,5,6)/q+1;/p-1
InChIKeyKSMFKOMNIMEVQU-UHFFFAOYSA-M
MW520.71 g/mol
LogP7.83
Rot. Bonds12

About difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium

difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium (PubChem CID 159227547) has the molecular formula C28H34F2O3S2 and a molecular weight of 520.71 g/mol. Its IUPAC name is difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Namedifluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium
PubChem CID159227547
Molecular FormulaC28H34F2O3S2
Molecular Weight520.71 g/mol
Exact Mass520.19
IUPAC Namedifluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium
SMILESCCCCCCCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)F
InChIInChI=1S/C27H33S.CH2F2O3S/c1-2-3-4-5-6-7-10-15-24-20-22-27(23-21-24)28(25-16-11-8-12-17-25)26-18-13-9-14-19-26;2-1(3)7(4,5)6/h8-9,11-14,16-23H,2-7,10,15H2,1H3;1H,(H,4,5,6)/q+1;/p-1
InChIKeyKSMFKOMNIMEVQU-UHFFFAOYSA-M
XLogP7.83
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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_2', 'substructure': 'N/A'}

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Related Compounds

bis(4-hexylphenyl)-phenylsulfanium
CID 157117757
bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172836354
4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium
CID 172776115
disodium;undecylbenzene;sulfate
CID 159605897
(4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159291945
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
azanium 4-tridecylbenzenesulfonate
CID 22833410
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
potassium 4-heptylbenzenesulfonate
CID 23687482

Frequently Asked Questions

What is the IUPAC name of difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium?
The IUPAC name of difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium (CID 159227547) is difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium.
What is the SMILES notation for difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium?
The canonical SMILES for difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium is CCCCCCCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)F.
What is the InChIKey of difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium?
The InChIKey is KSMFKOMNIMEVQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33S.CH2F2O3S/c1-2-3-4-5-6-7-10-15-24-20-22-27(23-21-24)28(25-16-11-8-12-17-25)26-18-13-9-14-19-26;2-1(3)7(4,5)6/h8-9,11-14,16-23H,2-7,10,15H2,1H3;1H,(H,4,5,6)/q+1;/p-1.
What are the key properties of difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium?
difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium has a molecular weight of 520.71 g/mol, XLogP of 7.83, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium is sourced from PubChem (CID 159227547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).