[4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-bis(4-fluorophenyl)sulfanium

C27H28F2NO4S+ — CID 171407124

IUPAC[4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-bis(4-fluorophenyl)sulfanium
SMILESCCC(C)(C)C(=O)OCCNC(=O)Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H27F2NO4S/c1-4-27(2,3)25(31)33-18-17-30-26(32)34-21-9-15-24(16-10-21)35(22-11-5-19(28)6-12-22)23-13-7-20(29)8-14-23/h5-16H,4,17-18H2,1-3H3/p+1
InChIKeyBAPARGFZPXZGOD-UHFFFAOYSA-O
MW500.59 g/mol
LogP6.13
Rot. Bonds9

About [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-bis(4-fluorophenyl)sulfanium

[4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-bis(4-fluorophenyl)sulfanium (PubChem CID 171407124) has the molecular formula C27H28F2NO4S+ and a molecular weight of 500.59 g/mol. Its IUPAC name is [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-bis(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name[4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-bis(4-fluorophenyl)sulfanium
PubChem CID171407124
Molecular FormulaC27H28F2NO4S+
Molecular Weight500.59 g/mol
Exact Mass500.17
IUPAC Name[4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-bis(4-fluorophenyl)sulfanium
SMILESCCC(C)(C)C(=O)OCCNC(=O)Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H27F2NO4S/c1-4-27(2,3)25(31)33-18-17-30-26(32)34-21-9-15-24(16-10-21)35(22-11-5-19(28)6-12-22)23-13-7-20(29)8-14-23/h5-16H,4,17-18H2,1-3H3/p+1
InChIKeyBAPARGFZPXZGOD-UHFFFAOYSA-O
XLogP6.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-bis(4-fluorophenyl)sulfanium?
The IUPAC name of [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-bis(4-fluorophenyl)sulfanium (CID 171407124) is [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-bis(4-fluorophenyl)sulfanium.
What is the SMILES notation for [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-bis(4-fluorophenyl)sulfanium?
The canonical SMILES for [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-bis(4-fluorophenyl)sulfanium is CCC(C)(C)C(=O)OCCNC(=O)Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-bis(4-fluorophenyl)sulfanium?
The InChIKey is BAPARGFZPXZGOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27F2NO4S/c1-4-27(2,3)25(31)33-18-17-30-26(32)34-21-9-15-24(16-10-21)35(22-11-5-19(28)6-12-22)23-13-7-20(29)8-14-23/h5-16H,4,17-18H2,1-3H3/p+1.
What are the key properties of [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-bis(4-fluorophenyl)sulfanium?
[4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-bis(4-fluorophenyl)sulfanium has a molecular weight of 500.59 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-bis(4-fluorophenyl)sulfanium is sourced from PubChem (CID 171407124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).