[4-fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium

C25H23FNO4S+ — CID 171407126

IUPAC[4-fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium
SMILESC=C(C)C(=O)OCCNC(=O)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F
InChIInChI=1S/C25H22FNO4S/c1-18(2)24(28)30-16-15-27-25(29)31-23-17-21(13-14-22(23)26)32(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17H,1,15-16H2,2H3/p+1
InChIKeyLVWAKJSBJGVXOO-UHFFFAOYSA-O
MW452.53 g/mol
LogP5.13
Rot. Bonds8

About [4-fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium

[4-fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium (PubChem CID 171407126) has the molecular formula C25H23FNO4S+ and a molecular weight of 452.53 g/mol. Its IUPAC name is [4-fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium
PubChem CID171407126
Molecular FormulaC25H23FNO4S+
Molecular Weight452.53 g/mol
Exact Mass452.13
IUPAC Name[4-fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium
SMILESC=C(C)C(=O)OCCNC(=O)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F
InChIInChI=1S/C25H22FNO4S/c1-18(2)24(28)30-16-15-27-25(29)31-23-17-21(13-14-22(23)26)32(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17H,1,15-16H2,2H3/p+1
InChIKeyLVWAKJSBJGVXOO-UHFFFAOYSA-O
XLogP5.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.13
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 57208473
CID 57208473
CID 141565010
CID 141565010
CID 171407068
CID 171407068
CID 171407083
CID 171407083
CID 171407104
CID 171407104
CID 171407124
CID 171407124
CID 171407146
CID 171407146
CID 171407152
CID 171407152
CID 57701266
CID 57701266
CID 58341506
CID 58341506
CID 59017075
CID 59017075
CID 118588532
CID 118588532

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium (CID 171407126) is [4-fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium is C=C(C)C(=O)OCCNC(=O)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F.
What is the InChIKey of [4-fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium?
The InChIKey is LVWAKJSBJGVXOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22FNO4S/c1-18(2)24(28)30-16-15-27-25(29)31-23-17-21(13-14-22(23)26)32(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17H,1,15-16H2,2H3/p+1.
What are the key properties of [4-fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium?
[4-fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium has a molecular weight of 452.53 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 171407126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).