(2R)-2-methylsulfonyl-2-propylhex-5-enoic acid

C10H18O4S — CID 90195638

IUPAC(2R)-2-methylsulfonyl-2-propylhex-5-enoic acid
SMILESC=CCC[C@](CCC)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H18O4S/c1-4-6-8-10(7-5-2,9(11)12)15(3,13)14/h4H,1,5-8H2,2-3H3,(H,11,12)/t10-/m1/s1
InChIKeyUFRHXYHRGVGFTH-SNVBAGLBSA-N
MW234.32 g/mol
LogP1.62
Rot. Bonds7

About (2R)-2-methylsulfonyl-2-propylhex-5-enoic acid

(2R)-2-methylsulfonyl-2-propylhex-5-enoic acid (PubChem CID 90195638) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is (2R)-2-methylsulfonyl-2-propylhex-5-enoic acid.

Molecular Properties

Compound Name(2R)-2-methylsulfonyl-2-propylhex-5-enoic acid
PubChem CID90195638
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name(2R)-2-methylsulfonyl-2-propylhex-5-enoic acid
SMILESC=CCC[C@](CCC)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H18O4S/c1-4-6-8-10(7-5-2,9(11)12)15(3,13)14/h4H,1,5-8H2,2-3H3,(H,11,12)/t10-/m1/s1
InChIKeyUFRHXYHRGVGFTH-SNVBAGLBSA-N
XLogP1.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methylsulfonyl-2-propylhex-5-enoic acid?
The IUPAC name of (2R)-2-methylsulfonyl-2-propylhex-5-enoic acid (CID 90195638) is (2R)-2-methylsulfonyl-2-propylhex-5-enoic acid.
What is the SMILES notation for (2R)-2-methylsulfonyl-2-propylhex-5-enoic acid?
The canonical SMILES for (2R)-2-methylsulfonyl-2-propylhex-5-enoic acid is C=CCC[C@](CCC)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of (2R)-2-methylsulfonyl-2-propylhex-5-enoic acid?
The InChIKey is UFRHXYHRGVGFTH-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H18O4S/c1-4-6-8-10(7-5-2,9(11)12)15(3,13)14/h4H,1,5-8H2,2-3H3,(H,11,12)/t10-/m1/s1.
What are the key properties of (2R)-2-methylsulfonyl-2-propylhex-5-enoic acid?
(2R)-2-methylsulfonyl-2-propylhex-5-enoic acid has a molecular weight of 234.32 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methylsulfonyl-2-propylhex-5-enoic acid is sourced from PubChem (CID 90195638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).