[5-fluoro-2-[(4-methylphenyl)-phenylsulfonio]phenyl]-methylsulfonylazanide

C20H18FNO2S2 — CID 153456939

IUPAC[5-fluoro-2-[(4-methylphenyl)-phenylsulfonio]phenyl]-methylsulfonylazanide
SMILESCc1ccc([S+](c2ccccc2)c2ccc(F)cc2[N-]S(C)(=O)=O)cc1
InChIInChI=1S/C20H18FNO2S2/c1-15-8-11-18(12-9-15)25(17-6-4-3-5-7-17)20-13-10-16(21)14-19(20)22-26(2,23)24/h3-14H,1-2H3
InChIKeyWXYCMRFRSAKXCB-UHFFFAOYSA-N
MW387.50 g/mol
LogP5.19
Rot. Bonds5

About [5-fluoro-2-[(4-methylphenyl)-phenylsulfonio]phenyl]-methylsulfonylazanide

[5-fluoro-2-[(4-methylphenyl)-phenylsulfonio]phenyl]-methylsulfonylazanide (PubChem CID 153456939) has the molecular formula C20H18FNO2S2 and a molecular weight of 387.50 g/mol. Its IUPAC name is [5-fluoro-2-[(4-methylphenyl)-phenylsulfonio]phenyl]-methylsulfonylazanide.

Molecular Properties

Compound Name[5-fluoro-2-[(4-methylphenyl)-phenylsulfonio]phenyl]-methylsulfonylazanide
PubChem CID153456939
Molecular FormulaC20H18FNO2S2
Molecular Weight387.50 g/mol
Exact Mass387.08
IUPAC Name[5-fluoro-2-[(4-methylphenyl)-phenylsulfonio]phenyl]-methylsulfonylazanide
SMILESCc1ccc([S+](c2ccccc2)c2ccc(F)cc2[N-]S(C)(=O)=O)cc1
InChIInChI=1S/C20H18FNO2S2/c1-15-8-11-18(12-9-15)25(17-6-4-3-5-7-17)20-13-10-16(21)14-19(20)22-26(2,23)24/h3-14H,1-2H3
InChIKeyWXYCMRFRSAKXCB-UHFFFAOYSA-N
XLogP5.19
TPSA48.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[(4-methylphenyl)-phenylsulfonio]phenyl]-methylsulfonylazanide?
The IUPAC name of [5-fluoro-2-[(4-methylphenyl)-phenylsulfonio]phenyl]-methylsulfonylazanide (CID 153456939) is [5-fluoro-2-[(4-methylphenyl)-phenylsulfonio]phenyl]-methylsulfonylazanide.
What is the SMILES notation for [5-fluoro-2-[(4-methylphenyl)-phenylsulfonio]phenyl]-methylsulfonylazanide?
The canonical SMILES for [5-fluoro-2-[(4-methylphenyl)-phenylsulfonio]phenyl]-methylsulfonylazanide is Cc1ccc([S+](c2ccccc2)c2ccc(F)cc2[N-]S(C)(=O)=O)cc1.
What is the InChIKey of [5-fluoro-2-[(4-methylphenyl)-phenylsulfonio]phenyl]-methylsulfonylazanide?
The InChIKey is WXYCMRFRSAKXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2S2/c1-15-8-11-18(12-9-15)25(17-6-4-3-5-7-17)20-13-10-16(21)14-19(20)22-26(2,23)24/h3-14H,1-2H3.
What are the key properties of [5-fluoro-2-[(4-methylphenyl)-phenylsulfonio]phenyl]-methylsulfonylazanide?
[5-fluoro-2-[(4-methylphenyl)-phenylsulfonio]phenyl]-methylsulfonylazanide has a molecular weight of 387.50 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[(4-methylphenyl)-phenylsulfonio]phenyl]-methylsulfonylazanide is sourced from PubChem (CID 153456939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).