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

C9H16O6S2 — CID 65441531

IUPAC2-[1-(2-methylsulfonylethylsulfonylmethyl)cyclopropyl]acetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C9H16O6S2/c1-16(12,13)4-5-17(14,15)7-9(2-3-9)6-8(10)11/h2-7H2,1H3,(H,10,11)
InChIKeyOBYGMIHSKJLARQ-UHFFFAOYSA-N
MW284.35 g/mol
LogP-0.30
Rot. Bonds7

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

2-[1-(2-methylsulfonylethylsulfonylmethyl)cyclopropyl]acetic acid (PubChem CID 65441531) has the molecular formula C9H16O6S2 and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-[1-(2-methylsulfonylethylsulfonylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methylsulfonylethylsulfonylmethyl)cyclopropyl]acetic acid
PubChem CID65441531
Molecular FormulaC9H16O6S2
Molecular Weight284.35 g/mol
Exact Mass284.04
IUPAC Name2-[1-(2-methylsulfonylethylsulfonylmethyl)cyclopropyl]acetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C9H16O6S2/c1-16(12,13)4-5-17(14,15)7-9(2-3-9)6-8(10)11/h2-7H2,1H3,(H,10,11)
InChIKeyOBYGMIHSKJLARQ-UHFFFAOYSA-N
XLogP-0.30
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylsulfonylethylsulfonylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2-methylsulfonylethylsulfonylmethyl)cyclopropyl]acetic acid (CID 65441531) is 2-[1-(2-methylsulfonylethylsulfonylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2-methylsulfonylethylsulfonylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2-methylsulfonylethylsulfonylmethyl)cyclopropyl]acetic acid is CS(=O)(=O)CCS(=O)(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(2-methylsulfonylethylsulfonylmethyl)cyclopropyl]acetic acid?
The InChIKey is OBYGMIHSKJLARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S2/c1-16(12,13)4-5-17(14,15)7-9(2-3-9)6-8(10)11/h2-7H2,1H3,(H,10,11).
What are the key properties of 2-[1-(2-methylsulfonylethylsulfonylmethyl)cyclopropyl]acetic acid?
2-[1-(2-methylsulfonylethylsulfonylmethyl)cyclopropyl]acetic acid has a molecular weight of 284.35 g/mol, XLogP of -0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylsulfonylethylsulfonylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65441531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).