1-(dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene

C15H15FO4S — CID 67342744

IUPAC1-(dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene
SMILESCOC(OC)c1ccccc1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H15FO4S/c1-19-15(20-2)13-5-3-4-6-14(13)21(17,18)12-9-7-11(16)8-10-12/h3-10,15H,1-2H3
InChIKeyNNIPMSSDWUTMEZ-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.95
Rot. Bonds5

About 1-(dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene

1-(dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene (PubChem CID 67342744) has the molecular formula C15H15FO4S and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-(dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene.

Molecular Properties

Compound Name1-(dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene
PubChem CID67342744
Molecular FormulaC15H15FO4S
Molecular Weight310.35 g/mol
Exact Mass310.07
IUPAC Name1-(dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene
SMILESCOC(OC)c1ccccc1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H15FO4S/c1-19-15(20-2)13-5-3-4-6-14(13)21(17,18)12-9-7-11(16)8-10-12/h3-10,15H,1-2H3
InChIKeyNNIPMSSDWUTMEZ-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene?
The IUPAC name of 1-(dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene (CID 67342744) is 1-(dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene.
What is the SMILES notation for 1-(dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene?
The canonical SMILES for 1-(dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene is COC(OC)c1ccccc1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene?
The InChIKey is NNIPMSSDWUTMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO4S/c1-19-15(20-2)13-5-3-4-6-14(13)21(17,18)12-9-7-11(16)8-10-12/h3-10,15H,1-2H3.
What are the key properties of 1-(dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene?
1-(dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene has a molecular weight of 310.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethoxymethyl)-2-(4-fluorophenyl)sulfonylbenzene is sourced from PubChem (CID 67342744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).