methyl 3-(2-fluorophenyl)sulfonylbutanoate

C11H13FO4S — CID 43536491

IUPACmethyl 3-(2-fluorophenyl)sulfonylbutanoate
SMILESCOC(=O)CC(C)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C11H13FO4S/c1-8(7-11(13)16-2)17(14,15)10-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3
InChIKeySMNQRQGYAVHCRN-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.55
Rot. Bonds4

About methyl 3-(2-fluorophenyl)sulfonylbutanoate

methyl 3-(2-fluorophenyl)sulfonylbutanoate (PubChem CID 43536491) has the molecular formula C11H13FO4S and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 3-(2-fluorophenyl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 3-(2-fluorophenyl)sulfonylbutanoate
PubChem CID43536491
Molecular FormulaC11H13FO4S
Molecular Weight260.29 g/mol
Exact Mass260.05
IUPAC Namemethyl 3-(2-fluorophenyl)sulfonylbutanoate
SMILESCOC(=O)CC(C)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C11H13FO4S/c1-8(7-11(13)16-2)17(14,15)10-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3
InChIKeySMNQRQGYAVHCRN-UHFFFAOYSA-N
XLogP1.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-fluorophenyl)sulfonyl-N-methylpentan-2-amine
CID 64703577
methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate
CID 63237942
2-(2-fluorophenyl)sulfonyl-3-methoxypropanoic acid
CID 103224424
3-(2-methoxyphenyl)sulfonylbutanoic acid
CID 61297993
methyl 2-[ethyl-(2-fluorophenyl)sulfonylamino]acetate
CID 61384024
methyl 3-[2-(2-fluorophenyl)ethylamino]butanoate
CID 43536690
methyl (3R)-4-fluoro-3-(2-fluorophenyl)butanoate
CID 162412493
methyl 3-amino-3-(benzenesulfonyl)propanoate
CID 174645699
methyl (3R)-3-[(2-fluorobenzoyl)amino]butanoate
CID 95575620
4-(2-nitrophenyl)sulfonylpentan-2-one
CID 64705039
methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate
CID 51891975
methyl 3-(2-fluorophenyl)-3-(methylamino)propanoate
CID 65235054

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-fluorophenyl)sulfonylbutanoate?
The IUPAC name of methyl 3-(2-fluorophenyl)sulfonylbutanoate (CID 43536491) is methyl 3-(2-fluorophenyl)sulfonylbutanoate.
What is the SMILES notation for methyl 3-(2-fluorophenyl)sulfonylbutanoate?
The canonical SMILES for methyl 3-(2-fluorophenyl)sulfonylbutanoate is COC(=O)CC(C)S(=O)(=O)c1ccccc1F.
What is the InChIKey of methyl 3-(2-fluorophenyl)sulfonylbutanoate?
The InChIKey is SMNQRQGYAVHCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4S/c1-8(7-11(13)16-2)17(14,15)10-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 3-(2-fluorophenyl)sulfonylbutanoate?
methyl 3-(2-fluorophenyl)sulfonylbutanoate has a molecular weight of 260.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluorophenyl)sulfonylbutanoate is sourced from PubChem (CID 43536491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).