methyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate

C16H21FO4S — CID 154337737

IUPACmethyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate
SMILESCOC(=O)C(C)(c1ccc(S(C)(=O)=O)c(F)c1)C1CCCC1
InChIInChI=1S/C16H21FO4S/c1-16(15(18)21-2,11-6-4-5-7-11)12-8-9-14(13(17)10-12)22(3,19)20/h8-11H,4-7H2,1-3H3
InChIKeyGJHGLRWLGFMDAM-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.85
Rot. Bonds4

About methyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate

methyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate (PubChem CID 154337737) has the molecular formula C16H21FO4S and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate
PubChem CID154337737
Molecular FormulaC16H21FO4S
Molecular Weight328.41 g/mol
Exact Mass328.11
IUPAC Namemethyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate
SMILESCOC(=O)C(C)(c1ccc(S(C)(=O)=O)c(F)c1)C1CCCC1
InChIInChI=1S/C16H21FO4S/c1-16(15(18)21-2,11-6-4-5-7-11)12-8-9-14(13(17)10-12)22(3,19)20/h8-11H,4-7H2,1-3H3
InChIKeyGJHGLRWLGFMDAM-UHFFFAOYSA-N
XLogP2.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
Sulindac sulfone methyl ester
CID 9952140
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
2-[6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methyl]-3H-inden-1-yl]acetate
CID 72199338
trans-Dihydrorofecoxib
CID 44323766
2-[4-(Cyclopentylthio)-2-fluoro-phenyl]propionic acid
CID 60155356
Sulindac Methyl Ester
CID 5372384
2-(4-Methanesulfonylphenyl)propanoic acid
CID 61238468
1-[4-(Methylsulfonyl)phenyl]-cyclopropanecarboxylic acid
CID 82497150
4-(4-methylsulfonylphenyl)-3-phenyl-3H-furan-2-one
CID 69758595
3-(3-Fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one
CID 9975893
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate?
The IUPAC name of methyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate (CID 154337737) is methyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate.
What is the SMILES notation for methyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate?
The canonical SMILES for methyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate is COC(=O)C(C)(c1ccc(S(C)(=O)=O)c(F)c1)C1CCCC1.
What is the InChIKey of methyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate?
The InChIKey is GJHGLRWLGFMDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4S/c1-16(15(18)21-2,11-6-4-5-7-11)12-8-9-14(13(17)10-12)22(3,19)20/h8-11H,4-7H2,1-3H3.
What are the key properties of methyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate?
methyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate has a molecular weight of 328.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopentyl-2-(3-fluoro-4-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 154337737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).