2-[1-(2-butoxyethylsulfonylmethyl)cyclopropyl]acetic acid

C12H22O5S — CID 65443116

IUPAC2-[1-(2-butoxyethylsulfonylmethyl)cyclopropyl]acetic acid
SMILESCCCCOCCS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C12H22O5S/c1-2-3-6-17-7-8-18(15,16)10-12(4-5-12)9-11(13)14/h2-10H2,1H3,(H,13,14)
InChIKeyCAKHGLIJKACRAO-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.47
Rot. Bonds10

About 2-[1-(2-butoxyethylsulfonylmethyl)cyclopropyl]acetic acid

2-[1-(2-butoxyethylsulfonylmethyl)cyclopropyl]acetic acid (PubChem CID 65443116) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-[1-(2-butoxyethylsulfonylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-butoxyethylsulfonylmethyl)cyclopropyl]acetic acid
PubChem CID65443116
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name2-[1-(2-butoxyethylsulfonylmethyl)cyclopropyl]acetic acid
SMILESCCCCOCCS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C12H22O5S/c1-2-3-6-17-7-8-18(15,16)10-12(4-5-12)9-11(13)14/h2-10H2,1H3,(H,13,14)
InChIKeyCAKHGLIJKACRAO-UHFFFAOYSA-N
XLogP1.47
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.47
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-(2-butoxyethylsulfonylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2-butoxyethylsulfonylmethyl)cyclopropyl]acetic acid (CID 65443116) is 2-[1-(2-butoxyethylsulfonylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2-butoxyethylsulfonylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2-butoxyethylsulfonylmethyl)cyclopropyl]acetic acid is CCCCOCCS(=O)(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(2-butoxyethylsulfonylmethyl)cyclopropyl]acetic acid?
The InChIKey is CAKHGLIJKACRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c1-2-3-6-17-7-8-18(15,16)10-12(4-5-12)9-11(13)14/h2-10H2,1H3,(H,13,14).
What are the key properties of 2-[1-(2-butoxyethylsulfonylmethyl)cyclopropyl]acetic acid?
2-[1-(2-butoxyethylsulfonylmethyl)cyclopropyl]acetic acid has a molecular weight of 278.37 g/mol, XLogP of 1.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-butoxyethylsulfonylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65443116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).