3-methyl-3-methylsulfonylhexanedioic acid

C8H14O6S — CID 59937087

IUPAC3-methyl-3-methylsulfonylhexanedioic acid
SMILESCC(CCC(=O)O)(CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H14O6S/c1-8(5-7(11)12,15(2,13)14)4-3-6(9)10/h3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyTZTILZVMQBXHBW-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.13
Rot. Bonds6

About 3-methyl-3-methylsulfonylhexanedioic acid

3-methyl-3-methylsulfonylhexanedioic acid (PubChem CID 59937087) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-methyl-3-methylsulfonylhexanedioic acid.

Molecular Properties

Compound Name3-methyl-3-methylsulfonylhexanedioic acid
PubChem CID59937087
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Name3-methyl-3-methylsulfonylhexanedioic acid
SMILESCC(CCC(=O)O)(CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H14O6S/c1-8(5-7(11)12,15(2,13)14)4-3-6(9)10/h3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyTZTILZVMQBXHBW-UHFFFAOYSA-N
XLogP0.13
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-methylsulfonylhexanedioic acid?
The IUPAC name of 3-methyl-3-methylsulfonylhexanedioic acid (CID 59937087) is 3-methyl-3-methylsulfonylhexanedioic acid.
What is the SMILES notation for 3-methyl-3-methylsulfonylhexanedioic acid?
The canonical SMILES for 3-methyl-3-methylsulfonylhexanedioic acid is CC(CCC(=O)O)(CC(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-methyl-3-methylsulfonylhexanedioic acid?
The InChIKey is TZTILZVMQBXHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S/c1-8(5-7(11)12,15(2,13)14)4-3-6(9)10/h3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 3-methyl-3-methylsulfonylhexanedioic acid?
3-methyl-3-methylsulfonylhexanedioic acid has a molecular weight of 238.26 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-methylsulfonylhexanedioic acid is sourced from PubChem (CID 59937087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).