4-methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid

C10H20O4S — CID 58214354

IUPAC4-methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid
SMILESCC(C)C(CC(=O)O)CS(=O)(=O)C(C)C
InChIInChI=1S/C10H20O4S/c1-7(2)9(5-10(11)12)6-15(13,14)8(3)4/h7-9H,5-6H2,1-4H3,(H,11,12)
InChIKeyBSXXQDQLIKTRAO-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.56
Rot. Bonds6

About 4-methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid

4-methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid (PubChem CID 58214354) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 4-methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid
PubChem CID58214354
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name4-methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid
SMILESCC(C)C(CC(=O)O)CS(=O)(=O)C(C)C
InChIInChI=1S/C10H20O4S/c1-7(2)9(5-10(11)12)6-15(13,14)8(3)4/h7-9H,5-6H2,1-4H3,(H,11,12)
InChIKeyBSXXQDQLIKTRAO-UHFFFAOYSA-N
XLogP1.56
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid?
The IUPAC name of 4-methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid (CID 58214354) is 4-methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid.
What is the SMILES notation for 4-methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid?
The canonical SMILES for 4-methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid is CC(C)C(CC(=O)O)CS(=O)(=O)C(C)C.
What is the InChIKey of 4-methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid?
The InChIKey is BSXXQDQLIKTRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-7(2)9(5-10(11)12)6-15(13,14)8(3)4/h7-9H,5-6H2,1-4H3,(H,11,12).
What are the key properties of 4-methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid?
4-methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid has a molecular weight of 236.33 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid is sourced from PubChem (CID 58214354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).