2-[1-[(3-methylcyclohexyl)sulfonylmethyl]cyclopropyl]acetic acid

C13H22O4S — CID 65442326

IUPAC2-[1-[(3-methylcyclohexyl)sulfonylmethyl]cyclopropyl]acetic acid
SMILESCC1CCCC(S(=O)(=O)CC2(CC(=O)O)CC2)C1
InChIInChI=1S/C13H22O4S/c1-10-3-2-4-11(7-10)18(16,17)9-13(5-6-13)8-12(14)15/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyJDRNHMGSSJMPLO-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.23
Rot. Bonds5

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

2-[1-[(3-methylcyclohexyl)sulfonylmethyl]cyclopropyl]acetic acid (PubChem CID 65442326) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is 2-[1-[(3-methylcyclohexyl)sulfonylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-methylcyclohexyl)sulfonylmethyl]cyclopropyl]acetic acid
PubChem CID65442326
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name2-[1-[(3-methylcyclohexyl)sulfonylmethyl]cyclopropyl]acetic acid
SMILESCC1CCCC(S(=O)(=O)CC2(CC(=O)O)CC2)C1
InChIInChI=1S/C13H22O4S/c1-10-3-2-4-11(7-10)18(16,17)9-13(5-6-13)8-12(14)15/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyJDRNHMGSSJMPLO-UHFFFAOYSA-N
XLogP2.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylcyclohexyl)sulfonylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(3-methylcyclohexyl)sulfonylmethyl]cyclopropyl]acetic acid (CID 65442326) is 2-[1-[(3-methylcyclohexyl)sulfonylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-methylcyclohexyl)sulfonylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(3-methylcyclohexyl)sulfonylmethyl]cyclopropyl]acetic acid is CC1CCCC(S(=O)(=O)CC2(CC(=O)O)CC2)C1.
What is the InChIKey of 2-[1-[(3-methylcyclohexyl)sulfonylmethyl]cyclopropyl]acetic acid?
The InChIKey is JDRNHMGSSJMPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-10-3-2-4-11(7-10)18(16,17)9-13(5-6-13)8-12(14)15/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of 2-[1-[(3-methylcyclohexyl)sulfonylmethyl]cyclopropyl]acetic acid?
2-[1-[(3-methylcyclohexyl)sulfonylmethyl]cyclopropyl]acetic acid has a molecular weight of 274.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylcyclohexyl)sulfonylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).