2-methyl-2-[(5-methyloxolan-2-yl)methylsulfonyl]propanoic acid

C10H18O5S — CID 103134408

IUPAC2-methyl-2-[(5-methyloxolan-2-yl)methylsulfonyl]propanoic acid
SMILESCC1CCC(CS(=O)(=O)C(C)(C)C(=O)O)O1
InChIInChI=1S/C10H18O5S/c1-7-4-5-8(15-7)6-16(13,14)10(2,3)9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyKSOAPWVMCCLTPC-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.83
Rot. Bonds4

About 2-methyl-2-[(5-methyloxolan-2-yl)methylsulfonyl]propanoic acid

2-methyl-2-[(5-methyloxolan-2-yl)methylsulfonyl]propanoic acid (PubChem CID 103134408) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-methyl-2-[(5-methyloxolan-2-yl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(5-methyloxolan-2-yl)methylsulfonyl]propanoic acid
PubChem CID103134408
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name2-methyl-2-[(5-methyloxolan-2-yl)methylsulfonyl]propanoic acid
SMILESCC1CCC(CS(=O)(=O)C(C)(C)C(=O)O)O1
InChIInChI=1S/C10H18O5S/c1-7-4-5-8(15-7)6-16(13,14)10(2,3)9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyKSOAPWVMCCLTPC-UHFFFAOYSA-N
XLogP0.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(5-methyloxolan-2-yl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-methyl-2-[(5-methyloxolan-2-yl)methylsulfonyl]propanoic acid (CID 103134408) is 2-methyl-2-[(5-methyloxolan-2-yl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(5-methyloxolan-2-yl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(5-methyloxolan-2-yl)methylsulfonyl]propanoic acid is CC1CCC(CS(=O)(=O)C(C)(C)C(=O)O)O1.
What is the InChIKey of 2-methyl-2-[(5-methyloxolan-2-yl)methylsulfonyl]propanoic acid?
The InChIKey is KSOAPWVMCCLTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-7-4-5-8(15-7)6-16(13,14)10(2,3)9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 2-methyl-2-[(5-methyloxolan-2-yl)methylsulfonyl]propanoic acid?
2-methyl-2-[(5-methyloxolan-2-yl)methylsulfonyl]propanoic acid has a molecular weight of 250.32 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(5-methyloxolan-2-yl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 103134408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).