[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-4-fluorophenyl]-diphenylsulfanium

C27H29FNO4S+ — CID 171407068

IUPAC[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-4-fluorophenyl]-diphenylsulfanium
SMILESCCC(C)(C)C(=O)OCCNC(=O)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F
InChIInChI=1S/C27H28FNO4S/c1-4-27(2,3)25(30)32-18-17-29-26(31)33-24-19-22(15-16-23(24)28)34(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-16,19H,4,17-18H2,1-3H3/p+1
InChIKeyUBOJOMIWFBKCOV-UHFFFAOYSA-O
MW482.60 g/mol
LogP5.99
Rot. Bonds9

About [3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-4-fluorophenyl]-diphenylsulfanium

[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-4-fluorophenyl]-diphenylsulfanium (PubChem CID 171407068) has the molecular formula C27H29FNO4S+ and a molecular weight of 482.60 g/mol. Its IUPAC name is [3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-4-fluorophenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-4-fluorophenyl]-diphenylsulfanium
PubChem CID171407068
Molecular FormulaC27H29FNO4S+
Molecular Weight482.60 g/mol
Exact Mass482.18
IUPAC Name[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-4-fluorophenyl]-diphenylsulfanium
SMILESCCC(C)(C)C(=O)OCCNC(=O)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F
InChIInChI=1S/C27H28FNO4S/c1-4-27(2,3)25(30)32-18-17-29-26(31)33-24-19-22(15-16-23(24)28)34(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-16,19H,4,17-18H2,1-3H3/p+1
InChIKeyUBOJOMIWFBKCOV-UHFFFAOYSA-O
XLogP5.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.99
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 [3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-4-fluorophenyl]-diphenylsulfanium?
The IUPAC name of [3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-4-fluorophenyl]-diphenylsulfanium (CID 171407068) is [3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-4-fluorophenyl]-diphenylsulfanium.
What is the SMILES notation for [3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-4-fluorophenyl]-diphenylsulfanium?
The canonical SMILES for [3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-4-fluorophenyl]-diphenylsulfanium is CCC(C)(C)C(=O)OCCNC(=O)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F.
What is the InChIKey of [3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-4-fluorophenyl]-diphenylsulfanium?
The InChIKey is UBOJOMIWFBKCOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28FNO4S/c1-4-27(2,3)25(30)32-18-17-29-26(31)33-24-19-22(15-16-23(24)28)34(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-16,19H,4,17-18H2,1-3H3/p+1.
What are the key properties of [3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-4-fluorophenyl]-diphenylsulfanium?
[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-4-fluorophenyl]-diphenylsulfanium has a molecular weight of 482.60 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-4-fluorophenyl]-diphenylsulfanium is sourced from PubChem (CID 171407068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).