2-methyl-2-methylsulfonylpent-4-enoic acid

C7H12O4S — CID 118469048

IUPAC2-methyl-2-methylsulfonylpent-4-enoic acid
SMILESC=CCC(C)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C7H12O4S/c1-4-5-7(2,6(8)9)12(3,10)11/h4H,1,5H2,2-3H3,(H,8,9)
InChIKeyBQWRSAJETHGMEW-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.45
Rot. Bonds4

About 2-methyl-2-methylsulfonylpent-4-enoic acid

2-methyl-2-methylsulfonylpent-4-enoic acid (PubChem CID 118469048) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonylpent-4-enoic acid.

Molecular Properties

Compound Name2-methyl-2-methylsulfonylpent-4-enoic acid
PubChem CID118469048
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name2-methyl-2-methylsulfonylpent-4-enoic acid
SMILESC=CCC(C)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C7H12O4S/c1-4-5-7(2,6(8)9)12(3,10)11/h4H,1,5H2,2-3H3,(H,8,9)
InChIKeyBQWRSAJETHGMEW-UHFFFAOYSA-N
XLogP0.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-Dioxo-2,3-dihydro-1lambda6-thiophen-3-yl)acetic acid
CID 4362567
2-Methylsulfonyl-3-methylbut-3-enoic acid
CID 129804089
((R,S)-1,1-Dioxo-2,3-dihydro-1H-1I>>6-thiophen-3-yl)-acetic acid
CID 7061628
(E)-2-methylsulfonyl-5-tributylstannylpent-4-enoic acid
CID 22174466
(2R,3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid
CID 58801262
(3S)-2-methyl-3-prop-2-enylsulfonylbutanoic acid
CID 60112578
3-methyl-3-sulfamoyl-2H-thiophene-2-carboxylic acid
CID 70433872
2-Methylsulfonyl-5-tributylstannylpent-4-enoic acid
CID 73867926
4-Pent-4-enylsulfonylbutanoic acid
CID 86052093
2-(Chlorosulfonylmethyl)pent-4-enoic acid
CID 87664922
2-Methylsulfonylpent-4-enoic acid
CID 88020320
5-Methylsulfonylpent-4-enoic acid
CID 88020321

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonylpent-4-enoic acid?
The IUPAC name of 2-methyl-2-methylsulfonylpent-4-enoic acid (CID 118469048) is 2-methyl-2-methylsulfonylpent-4-enoic acid.
What is the SMILES notation for 2-methyl-2-methylsulfonylpent-4-enoic acid?
The canonical SMILES for 2-methyl-2-methylsulfonylpent-4-enoic acid is C=CCC(C)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-methylsulfonylpent-4-enoic acid?
The InChIKey is BQWRSAJETHGMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-4-5-7(2,6(8)9)12(3,10)11/h4H,1,5H2,2-3H3,(H,8,9).
What are the key properties of 2-methyl-2-methylsulfonylpent-4-enoic acid?
2-methyl-2-methylsulfonylpent-4-enoic acid has a molecular weight of 192.24 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonylpent-4-enoic acid is sourced from PubChem (CID 118469048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).