(1-fluoro-2,2-dimethoxyethyl)sulfonylbenzene

C10H13FO4S — CID 14929164

IUPAC(1-fluoro-2,2-dimethoxyethyl)sulfonylbenzene
SMILESCOC(OC)C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H13FO4S/c1-14-10(15-2)9(11)16(12,13)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3
InChIKeyGUCGWHBVOCGOPA-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.37
Rot. Bonds5

About (1-fluoro-2,2-dimethoxyethyl)sulfonylbenzene

(1-fluoro-2,2-dimethoxyethyl)sulfonylbenzene (PubChem CID 14929164) has the molecular formula C10H13FO4S and a molecular weight of 248.28 g/mol. Its IUPAC name is (1-fluoro-2,2-dimethoxyethyl)sulfonylbenzene.

Molecular Properties

Compound Name(1-fluoro-2,2-dimethoxyethyl)sulfonylbenzene
PubChem CID14929164
Molecular FormulaC10H13FO4S
Molecular Weight248.28 g/mol
Exact Mass248.05
IUPAC Name(1-fluoro-2,2-dimethoxyethyl)sulfonylbenzene
SMILESCOC(OC)C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H13FO4S/c1-14-10(15-2)9(11)16(12,13)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3
InChIKeyGUCGWHBVOCGOPA-UHFFFAOYSA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.37
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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Related Compounds

Fluoresone
CID 71814
Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
2-Ethoxyethylsulfonylbenzene
CID 44377531
1-Fluoro-4-(propane-2-sulfonyl)benzene
CID 14289526
Methyl 2-(4-fluorobenzenesulfonyl)acetate
CID 28940039
1-(Ethanesulfonyl)-2-fluorobenzene
CID 56828011
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
1-[1-Fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene
CID 121011793
1-[(2,2-Diethoxyethyl)thio]-4-fluorobenzene
CID 12475295

Frequently Asked Questions

What is the IUPAC name of (1-fluoro-2,2-dimethoxyethyl)sulfonylbenzene?
The IUPAC name of (1-fluoro-2,2-dimethoxyethyl)sulfonylbenzene (CID 14929164) is (1-fluoro-2,2-dimethoxyethyl)sulfonylbenzene.
What is the SMILES notation for (1-fluoro-2,2-dimethoxyethyl)sulfonylbenzene?
The canonical SMILES for (1-fluoro-2,2-dimethoxyethyl)sulfonylbenzene is COC(OC)C(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1-fluoro-2,2-dimethoxyethyl)sulfonylbenzene?
The InChIKey is GUCGWHBVOCGOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO4S/c1-14-10(15-2)9(11)16(12,13)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3.
What are the key properties of (1-fluoro-2,2-dimethoxyethyl)sulfonylbenzene?
(1-fluoro-2,2-dimethoxyethyl)sulfonylbenzene has a molecular weight of 248.28 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-2,2-dimethoxyethyl)sulfonylbenzene is sourced from PubChem (CID 14929164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).