methyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate

C8H15FO4S — CID 81106245

IUPACmethyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)CCCF
InChIInChI=1S/C8H15FO4S/c1-7(8(10)13-2)6-14(11,12)5-3-4-9/h7H,3-6H2,1-2H3
InChIKeyLZAAJTXVRZRYOW-UHFFFAOYSA-N
MW226.27 g/mol
LogP0.57
Rot. Bonds6

About methyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate

methyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate (PubChem CID 81106245) has the molecular formula C8H15FO4S and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate
PubChem CID81106245
Molecular FormulaC8H15FO4S
Molecular Weight226.27 g/mol
Exact Mass226.07
IUPAC Namemethyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)CCCF
InChIInChI=1S/C8H15FO4S/c1-7(8(10)13-2)6-14(11,12)5-3-4-9/h7H,3-6H2,1-2H3
InChIKeyLZAAJTXVRZRYOW-UHFFFAOYSA-N
XLogP0.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate
CID 43617848
methyl 3-[2-(diethylamino)ethylsulfonyl]-2-methylpropanoate
CID 66115148
methyl (2S)-3-fluorosulfonyl-2-methylpropanoate
CID 124709340
methyl 3-(2-ethylbutylsulfonyl)-2-methylpropanoate
CID 82927472
methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate
CID 66113362
methyl 5-(fluoromethyl)-2-methyloctanoate
CID 163222949
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate
CID 166235869
methyl 2-(3-ethylsulfonylpropylamino)propanoate
CID 65092726
methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate
CID 112652314
3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid
CID 58931864
methyl 2-amino-5-fluoropentanoate
CID 81106108

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate?
The IUPAC name of methyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate (CID 81106245) is methyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate is COC(=O)C(C)CS(=O)(=O)CCCF.
What is the InChIKey of methyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate?
The InChIKey is LZAAJTXVRZRYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO4S/c1-7(8(10)13-2)6-14(11,12)5-3-4-9/h7H,3-6H2,1-2H3.
What are the key properties of methyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate?
methyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate has a molecular weight of 226.27 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate is sourced from PubChem (CID 81106245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).