2-[1-[2-(3-methoxypropoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid

C12H22O6S — CID 103179865

IUPAC2-[1-[2-(3-methoxypropoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
SMILESCOCCCOCCS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C12H22O6S/c1-17-5-2-6-18-7-8-19(15,16)10-12(3-4-12)9-11(13)14/h2-10H2,1H3,(H,13,14)
InChIKeyVLZYZZLUSGYUFO-UHFFFAOYSA-N
MW294.37 g/mol
LogP0.71
Rot. Bonds11

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

2-[1-[2-(3-methoxypropoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid (PubChem CID 103179865) has the molecular formula C12H22O6S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[1-[2-(3-methoxypropoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-methoxypropoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
PubChem CID103179865
Molecular FormulaC12H22O6S
Molecular Weight294.37 g/mol
Exact Mass294.11
IUPAC Name2-[1-[2-(3-methoxypropoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
SMILESCOCCCOCCS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C12H22O6S/c1-17-5-2-6-18-7-8-19(15,16)10-12(3-4-12)9-11(13)14/h2-10H2,1H3,(H,13,14)
InChIKeyVLZYZZLUSGYUFO-UHFFFAOYSA-N
XLogP0.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methoxypropoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[2-(3-methoxypropoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid (CID 103179865) is 2-[1-[2-(3-methoxypropoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-methoxypropoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-methoxypropoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid is COCCCOCCS(=O)(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[2-(3-methoxypropoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid?
The InChIKey is VLZYZZLUSGYUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6S/c1-17-5-2-6-18-7-8-19(15,16)10-12(3-4-12)9-11(13)14/h2-10H2,1H3,(H,13,14).
What are the key properties of 2-[1-[2-(3-methoxypropoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid?
2-[1-[2-(3-methoxypropoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid has a molecular weight of 294.37 g/mol, XLogP of 0.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-methoxypropoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 103179865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).