2-ethylsulfonyl-2-methylpentanoic acid

C8H16O4S — CID 151401656

IUPAC2-ethylsulfonyl-2-methylpentanoic acid
SMILESCCCC(C)(C(=O)O)S(=O)(=O)CC
InChIInChI=1S/C8H16O4S/c1-4-6-8(3,7(9)10)13(11,12)5-2/h4-6H2,1-3H3,(H,9,10)
InChIKeyOWPRPVYNOHVFAA-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.06
Rot. Bonds5

About 2-ethylsulfonyl-2-methylpentanoic acid

2-ethylsulfonyl-2-methylpentanoic acid (PubChem CID 151401656) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-ethylsulfonyl-2-methylpentanoic acid.

Molecular Properties

Compound Name2-ethylsulfonyl-2-methylpentanoic acid
PubChem CID151401656
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name2-ethylsulfonyl-2-methylpentanoic acid
SMILESCCCC(C)(C(=O)O)S(=O)(=O)CC
InChIInChI=1S/C8H16O4S/c1-4-6-8(3,7(9)10)13(11,12)5-2/h4-6H2,1-3H3,(H,9,10)
InChIKeyOWPRPVYNOHVFAA-UHFFFAOYSA-N
XLogP1.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyltetrahydrothiophene-2-carboxylic acid 1,1-dioxide
CID 18467934
1-Methanesulfonylcyclobutane-1-carboxylic acid
CID 62474538
2-Methyl-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 122669101
2-(Cyclohexanesulfonyl)-3-methylbutanoic acid
CID 50986530
2-Cyclopropyl-2-methanesulfonylaceticacid
CID 65699688
1-(Methanesulfonylmethyl)cyclobutane-1-carboxylic acid
CID 84664060
rac-(1R,2R)-2-(methanesulfonylmethyl)cyclopropane-1-carboxylic acid
CID 165694057
5,5'-Sulfonyldivaleric acid
CID 12405380
2-(3-Fluoropropylsulfonyl)pentanoic acid
CID 87339949
2-(3-Fluoropropylsulfinyl)-4-methylpentanoic acid
CID 87340170
2-(3,3-Difluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341557
2-(3-Fluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341664

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-2-methylpentanoic acid?
The IUPAC name of 2-ethylsulfonyl-2-methylpentanoic acid (CID 151401656) is 2-ethylsulfonyl-2-methylpentanoic acid.
What is the SMILES notation for 2-ethylsulfonyl-2-methylpentanoic acid?
The canonical SMILES for 2-ethylsulfonyl-2-methylpentanoic acid is CCCC(C)(C(=O)O)S(=O)(=O)CC.
What is the InChIKey of 2-ethylsulfonyl-2-methylpentanoic acid?
The InChIKey is OWPRPVYNOHVFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-4-6-8(3,7(9)10)13(11,12)5-2/h4-6H2,1-3H3,(H,9,10).
What are the key properties of 2-ethylsulfonyl-2-methylpentanoic acid?
2-ethylsulfonyl-2-methylpentanoic acid has a molecular weight of 208.28 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-2-methylpentanoic acid is sourced from PubChem (CID 151401656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).