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

C28H29F3NO5S+ — CID 171407083

IUPAC[4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium
SMILESCCC(C)(C)C(=O)OCCNC(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H28F3NO5S/c1-4-27(2,3)25(33)35-19-18-32-26(34)36-20-10-14-23(15-11-20)38(22-8-6-5-7-9-22)24-16-12-21(13-17-24)37-28(29,30)31/h5-17H,4,18-19H2,1-3H3/p+1
InChIKeyHDHMLJWNKWEZEG-UHFFFAOYSA-O
MW548.60 g/mol
LogP6.75
Rot. Bonds10

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

[4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium (PubChem CID 171407083) has the molecular formula C28H29F3NO5S+ and a molecular weight of 548.60 g/mol. Its IUPAC name is [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name[4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium
PubChem CID171407083
Molecular FormulaC28H29F3NO5S+
Molecular Weight548.60 g/mol
Exact Mass548.17
IUPAC Name[4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium
SMILESCCC(C)(C)C(=O)OCCNC(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H28F3NO5S/c1-4-27(2,3)25(33)35-19-18-32-26(34)36-20-10-14-23(15-11-20)38(22-8-6-5-7-9-22)24-16-12-21(13-17-24)37-28(29,30)31/h5-17H,4,18-19H2,1-3H3/p+1
InChIKeyHDHMLJWNKWEZEG-UHFFFAOYSA-O
XLogP6.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium?
The IUPAC name of [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium (CID 171407083) is [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium.
What is the SMILES notation for [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium?
The canonical SMILES for [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium is CCC(C)(C)C(=O)OCCNC(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium?
The InChIKey is HDHMLJWNKWEZEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28F3NO5S/c1-4-27(2,3)25(33)35-19-18-32-26(34)36-20-10-14-23(15-11-20)38(22-8-6-5-7-9-22)24-16-12-21(13-17-24)37-28(29,30)31/h5-17H,4,18-19H2,1-3H3/p+1.
What are the key properties of [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium?
[4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium has a molecular weight of 548.60 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium is sourced from PubChem (CID 171407083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).