2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid

C7H12O5S — CID 102568948

IUPAC2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)C1CC1(CO)C(=O)O
InChIInChI=1S/C7H12O5S/c1-2-13(11,12)5-3-7(5,4-8)6(9)10/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeyCLKWFBHKZZFHJM-UHFFFAOYSA-N
MW208.23 g/mol
LogP-0.74
Rot. Bonds4

About 2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid

2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid (PubChem CID 102568948) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
PubChem CID102568948
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)C1CC1(CO)C(=O)O
InChIInChI=1S/C7H12O5S/c1-2-13(11,12)5-3-7(5,4-8)6(9)10/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeyCLKWFBHKZZFHJM-UHFFFAOYSA-N
XLogP-0.74
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid (CID 102568948) is 2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid is CCS(=O)(=O)C1CC1(CO)C(=O)O.
What is the InChIKey of 2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The InChIKey is CLKWFBHKZZFHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-2-13(11,12)5-3-7(5,4-8)6(9)10/h5,8H,2-4H2,1H3,(H,9,10).
What are the key properties of 2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid?
2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid has a molecular weight of 208.23 g/mol, XLogP of -0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 102568948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).