2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid

C11H20O6S2 — CID 81227731

IUPAC2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C11H20O6S2/c1-11(2,10(12)13)19(16,17)9-6-4-5-8(7-9)18(3,14)15/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyHDCONWOOEGHUPH-UHFFFAOYSA-N
MW312.41 g/mol
LogP0.62
Rot. Bonds4

About 2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid

2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid (PubChem CID 81227731) has the molecular formula C11H20O6S2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid
PubChem CID81227731
Molecular FormulaC11H20O6S2
Molecular Weight312.41 g/mol
Exact Mass312.07
IUPAC Name2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C11H20O6S2/c1-11(2,10(12)13)19(16,17)9-6-4-5-8(7-9)18(3,14)15/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyHDCONWOOEGHUPH-UHFFFAOYSA-N
XLogP0.62
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid?
The IUPAC name of 2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid (CID 81227731) is 2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid.
What is the SMILES notation for 2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid?
The canonical SMILES for 2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid is CC(C)(C(=O)O)S(=O)(=O)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid?
The InChIKey is HDCONWOOEGHUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6S2/c1-11(2,10(12)13)19(16,17)9-6-4-5-8(7-9)18(3,14)15/h8-9H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid?
2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid has a molecular weight of 312.41 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylsulfonylcyclohexyl)sulfonylpropanoic acid is sourced from PubChem (CID 81227731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).