[4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium

C27H27F2O6S2+ — CID 154594511

IUPAC[4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CCC(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C27H26F2O6S2/c28-27(29,37(31,32)33)19-34-26(30)20-11-13-21(14-12-20)35-22-15-17-25(18-16-22)36(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,15-18,20-21H,11-14,19H2/p+1
InChIKeyLANJUWAMFLEXCZ-UHFFFAOYSA-O
MW549.64 g/mol
LogP5.74
Rot. Bonds9

About [4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium

[4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium (PubChem CID 154594511) has the molecular formula C27H27F2O6S2+ and a molecular weight of 549.64 g/mol. Its IUPAC name is [4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium
PubChem CID154594511
Molecular FormulaC27H27F2O6S2+
Molecular Weight549.64 g/mol
Exact Mass549.12
IUPAC Name[4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CCC(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C27H26F2O6S2/c28-27(29,37(31,32)33)19-34-26(30)20-11-13-21(14-12-20)35-22-15-17-25(18-16-22)36(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,15-18,20-21H,11-14,19H2/p+1
InChIKeyLANJUWAMFLEXCZ-UHFFFAOYSA-O
XLogP5.74
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium (CID 154594511) is [4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium is O=C(OCC(F)(F)S(=O)(=O)O)C1CCC(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1.
What is the InChIKey of [4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium?
The InChIKey is LANJUWAMFLEXCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26F2O6S2/c28-27(29,37(31,32)33)19-34-26(30)20-11-13-21(14-12-20)35-22-15-17-25(18-16-22)36(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,15-18,20-21H,11-14,19H2/p+1.
What are the key properties of [4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium?
[4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium has a molecular weight of 549.64 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 154594511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).