2-[1-(3-ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid

C11H20O5S — CID 65442131

IUPAC2-[1-(3-ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid
SMILESCCOCCCS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C11H20O5S/c1-2-16-6-3-7-17(14,15)9-11(4-5-11)8-10(12)13/h2-9H2,1H3,(H,12,13)
InChIKeyPAVSLEZCWQORLP-UHFFFAOYSA-N
MW264.34 g/mol
LogP1.08
Rot. Bonds9

About 2-[1-(3-ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid

2-[1-(3-ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid (PubChem CID 65442131) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-[1-(3-ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid
PubChem CID65442131
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name2-[1-(3-ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid
SMILESCCOCCCS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C11H20O5S/c1-2-16-6-3-7-17(14,15)9-11(4-5-11)8-10(12)13/h2-9H2,1H3,(H,12,13)
InChIKeyPAVSLEZCWQORLP-UHFFFAOYSA-N
XLogP1.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(3-ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid (CID 65442131) is 2-[1-(3-ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(3-ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(3-ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid is CCOCCCS(=O)(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(3-ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid?
The InChIKey is PAVSLEZCWQORLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S/c1-2-16-6-3-7-17(14,15)9-11(4-5-11)8-10(12)13/h2-9H2,1H3,(H,12,13).
What are the key properties of 2-[1-(3-ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid?
2-[1-(3-ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid has a molecular weight of 264.34 g/mol, XLogP of 1.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65442131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).