(2R,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid

C8H14O4S — CID 58801262

IUPAC(2R,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid
SMILESC=CCS(=O)(=O)[C@@H](C)[C@H](C)C(=O)O
InChIInChI=1S/C8H14O4S/c1-4-5-13(11,12)7(3)6(2)8(9)10/h4,6-7H,1,5H2,2-3H3,(H,9,10)/t6-,7-/m0/s1
InChIKeyYTOSITZVNLADJZ-BQBZGAKWSA-N
MW206.26 g/mol
LogP0.70
Rot. Bonds5

About (2R,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid

(2R,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid (PubChem CID 58801262) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is (2R,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid
PubChem CID58801262
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name(2R,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid
SMILESC=CCS(=O)(=O)[C@@H](C)[C@H](C)C(=O)O
InChIInChI=1S/C8H14O4S/c1-4-5-13(11,12)7(3)6(2)8(9)10/h4,6-7H,1,5H2,2-3H3,(H,9,10)/t6-,7-/m0/s1
InChIKeyYTOSITZVNLADJZ-BQBZGAKWSA-N
XLogP0.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.70
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,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid?
The IUPAC name of (2R,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid (CID 58801262) is (2R,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid.
What is the SMILES notation for (2R,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid?
The canonical SMILES for (2R,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid is C=CCS(=O)(=O)[C@@H](C)[C@H](C)C(=O)O.
What is the InChIKey of (2R,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid?
The InChIKey is YTOSITZVNLADJZ-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14O4S/c1-4-5-13(11,12)7(3)6(2)8(9)10/h4,6-7H,1,5H2,2-3H3,(H,9,10)/t6-,7-/m0/s1.
What are the key properties of (2R,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid?
(2R,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid has a molecular weight of 206.26 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid is sourced from PubChem (CID 58801262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).