1-ethylsulfonylcyclopropane-1-carboxylic acid

C6H10O4S — CID 68735883

IUPAC1-ethylsulfonylcyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)C1(C(=O)O)CC1
InChIInChI=1S/C6H10O4S/c1-2-11(9,10)6(3-4-6)5(7)8/h2-4H2,1H3,(H,7,8)
InChIKeySNJDPFYHFZQBEM-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.04
Rot. Bonds3

About 1-ethylsulfonylcyclopropane-1-carboxylic acid

1-ethylsulfonylcyclopropane-1-carboxylic acid (PubChem CID 68735883) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 1-ethylsulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-ethylsulfonylcyclopropane-1-carboxylic acid
PubChem CID68735883
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name1-ethylsulfonylcyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)C1(C(=O)O)CC1
InChIInChI=1S/C6H10O4S/c1-2-11(9,10)6(3-4-6)5(7)8/h2-4H2,1H3,(H,7,8)
InChIKeySNJDPFYHFZQBEM-UHFFFAOYSA-N
XLogP0.04
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-ethylsulfonylcyclopropane-1-carboxylic acid (CID 68735883) is 1-ethylsulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-ethylsulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-ethylsulfonylcyclopropane-1-carboxylic acid is CCS(=O)(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-ethylsulfonylcyclopropane-1-carboxylic acid?
The InChIKey is SNJDPFYHFZQBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-2-11(9,10)6(3-4-6)5(7)8/h2-4H2,1H3,(H,7,8).
What are the key properties of 1-ethylsulfonylcyclopropane-1-carboxylic acid?
1-ethylsulfonylcyclopropane-1-carboxylic acid has a molecular weight of 178.21 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 68735883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).