2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid

C13H16O5S — CID 102569112

IUPAC2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)C1C(c2ccccc2)C1(CO)C(=O)O
InChIInChI=1S/C13H16O5S/c1-2-19(17,18)11-10(9-6-4-3-5-7-9)13(11,8-14)12(15)16/h3-7,10-11,14H,2,8H2,1H3,(H,15,16)
InChIKeyAZPQYKROTFGSDF-UHFFFAOYSA-N
MW284.33 g/mol
LogP0.65
Rot. Bonds5

About 2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid

2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 102569112) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
PubChem CID102569112
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)C1C(c2ccccc2)C1(CO)C(=O)O
InChIInChI=1S/C13H16O5S/c1-2-19(17,18)11-10(9-6-4-3-5-7-9)13(11,8-14)12(15)16/h3-7,10-11,14H,2,8H2,1H3,(H,15,16)
InChIKeyAZPQYKROTFGSDF-UHFFFAOYSA-N
XLogP0.65
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3R)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124744786
(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 124744619
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124857867
(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124858235
(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746733
[1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol
CID 102569104
(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124858342
2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570151
1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570853
2-(4-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570160
(1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747749
(1R,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbothioamide
CID 124748648

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid (CID 102569112) is 2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid is CCS(=O)(=O)C1C(c2ccccc2)C1(CO)C(=O)O.
What is the InChIKey of 2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is AZPQYKROTFGSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-2-19(17,18)11-10(9-6-4-3-5-7-9)13(11,8-14)12(15)16/h3-7,10-11,14H,2,8H2,1H3,(H,15,16).
What are the key properties of 2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid?
2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 284.33 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 102569112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).