(1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid

C13H15FO5S — CID 124744812

IUPAC(1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCOC[C@@]1(C(=O)O)[C@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C13H15FO5S/c1-19-7-13(12(15)16)10(11(13)20(2,17)18)8-4-3-5-9(14)6-8/h3-6,10-11H,7H2,1-2H3,(H,15,16)/t10-,11+,13-/m0/s1
InChIKeyBPXWDRQVNSJUND-LOWVWBTDSA-N
MW302.32 g/mol
LogP1.05
Rot. Bonds5

About (1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid

(1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (PubChem CID 124744812) has the molecular formula C13H15FO5S and a molecular weight of 302.32 g/mol. Its IUPAC name is (1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
PubChem CID124744812
Molecular FormulaC13H15FO5S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Name(1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCOC[C@@]1(C(=O)O)[C@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C13H15FO5S/c1-19-7-13(12(15)16)10(11(13)20(2,17)18)8-4-3-5-9(14)6-8/h3-6,10-11H,7H2,1-2H3,(H,15,16)/t10-,11+,13-/m0/s1
InChIKeyBPXWDRQVNSJUND-LOWVWBTDSA-N
XLogP1.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124747544
(1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124857705
2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 102570818
1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570853
2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570151
[(1S,2S,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-methylsulfonylcyclopropyl]methanol
CID 124858186
1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570888
2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102570395
(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124675658
2-ethylsulfonyl-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropan-1-amine
CID 102570754
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124746559
(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124858342

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (CID 124744812) is (1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is COC[C@@]1(C(=O)O)[C@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1.
What is the InChIKey of (1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The InChIKey is BPXWDRQVNSJUND-LOWVWBTDSA-N. The full InChI is InChI=1S/C13H15FO5S/c1-19-7-13(12(15)16)10(11(13)20(2,17)18)8-4-3-5-9(14)6-8/h3-6,10-11H,7H2,1-2H3,(H,15,16)/t10-,11+,13-/m0/s1.
What are the key properties of (1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid has a molecular weight of 302.32 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124744812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).