2-methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid

C12H22O5S — CID 150498560

IUPAC2-methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid
SMILESCCCC(C)(C(=O)O)S(=O)(=O)CC1CCOCC1
InChIInChI=1S/C12H22O5S/c1-3-6-12(2,11(13)14)18(15,16)9-10-4-7-17-8-5-10/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyHXHXSWSANKNNLF-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.47
Rot. Bonds6

About 2-methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid

2-methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid (PubChem CID 150498560) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid
PubChem CID150498560
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name2-methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid
SMILESCCCC(C)(C(=O)O)S(=O)(=O)CC1CCOCC1
InChIInChI=1S/C12H22O5S/c1-3-6-12(2,11(13)14)18(15,16)9-10-4-7-17-8-5-10/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyHXHXSWSANKNNLF-UHFFFAOYSA-N
XLogP1.47
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-Dioxo-1lambda6-thian-4-yl)acetic acid
CID 51072218
2-Methyl-2-(tetrahydro-pyran-4-sulfonyl)-propionic acid
CID 59704027
2-Methyl-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 122669101
Fluoro 2-methyl-2-(oxan-4-ylmethylsulfonyl)propanoate
CID 144245302
2-(Oxane-4-sulfonyl)propanoic acid
CID 62995860
2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 165416229
methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
CID 101497185
2-(4-Fluoro-1,1-dioxothian-4-yl)propanoic acid
CID 105481729
2-(1,1-Dioxothian-4-yl)-2-fluoropropanoic acid
CID 105481731
(5,5,5-Trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-(1,1-dioxothian-4-yl)acetate
CID 164026839
(R)-Tetrahydro-2H-thiopyran-3-carboxylic acid 1,1-dioxide
CID 10374994
(S)-Tetrahydro-2H-thiopyran-3-carboxylic acid 1,1-dioxide
CID 10419743

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid?
The IUPAC name of 2-methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid (CID 150498560) is 2-methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid.
What is the SMILES notation for 2-methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid?
The canonical SMILES for 2-methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid is CCCC(C)(C(=O)O)S(=O)(=O)CC1CCOCC1.
What is the InChIKey of 2-methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid?
The InChIKey is HXHXSWSANKNNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c1-3-6-12(2,11(13)14)18(15,16)9-10-4-7-17-8-5-10/h10H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid?
2-methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid has a molecular weight of 278.37 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid is sourced from PubChem (CID 150498560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).