[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium

C26H23F3NO5S+ — CID 171407146

IUPAC[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H22F3NO5S/c1-18(2)24(31)33-17-16-30-25(32)34-19-8-12-22(13-9-19)36(21-6-4-3-5-7-21)23-14-10-20(11-15-23)35-26(27,28)29/h3-15H,1,16-17H2,2H3/p+1
InChIKeyNBPYECLZQZQQAH-UHFFFAOYSA-O
MW518.53 g/mol
LogP5.89
Rot. Bonds9

About [4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium

[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium (PubChem CID 171407146) has the molecular formula C26H23F3NO5S+ and a molecular weight of 518.53 g/mol. Its IUPAC name is [4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium
PubChem CID171407146
Molecular FormulaC26H23F3NO5S+
Molecular Weight518.53 g/mol
Exact Mass518.12
IUPAC Name[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H22F3NO5S/c1-18(2)24(31)33-17-16-30-25(32)34-19-8-12-22(13-9-19)36(21-6-4-3-5-7-21)23-14-10-20(11-15-23)35-26(27,28)29/h3-15H,1,16-17H2,2H3/p+1
InChIKeyNBPYECLZQZQQAH-UHFFFAOYSA-O
XLogP5.89
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.89
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium?
The IUPAC name of [4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium (CID 171407146) is [4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium.
What is the SMILES notation for [4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium?
The canonical SMILES for [4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium is C=C(C)C(=O)OCCNC(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium?
The InChIKey is NBPYECLZQZQQAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22F3NO5S/c1-18(2)24(31)33-17-16-30-25(32)34-19-8-12-22(13-9-19)36(21-6-4-3-5-7-21)23-14-10-20(11-15-23)35-26(27,28)29/h3-15H,1,16-17H2,2H3/p+1.
What are the key properties of [4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium?
[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium has a molecular weight of 518.53 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium is sourced from PubChem (CID 171407146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).