trans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid

C9H16O5S — CID 99997644

IUPACtrans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid
SMILESCOC[C@@]1(C(=O)O)CC[C@H](S(C)(=O)=O)C1
InChIInChI=1S/C9H16O5S/c1-14-6-9(8(10)11)4-3-7(5-9)15(2,12)13/h7H,3-6H2,1-2H3,(H,10,11)/t7-,9+/m0/s1
InChIKeyGLIPRDAVXMMQML-IONNQARKSA-N
MW236.29 g/mol
LogP0.30
Rot. Bonds4

About trans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid

trans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid (PubChem CID 99997644) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is trans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid
PubChem CID99997644
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Nametrans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid
SMILESCOC[C@@]1(C(=O)O)CC[C@H](S(C)(=O)=O)C1
InChIInChI=1S/C9H16O5S/c1-14-6-9(8(10)11)4-3-7(5-9)15(2,12)13/h7H,3-6H2,1-2H3,(H,10,11)/t7-,9+/m0/s1
InChIKeyGLIPRDAVXMMQML-IONNQARKSA-N
XLogP0.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid (CID 99997644) is trans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid is COC[C@@]1(C(=O)O)CC[C@H](S(C)(=O)=O)C1.
What is the InChIKey of trans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid?
The InChIKey is GLIPRDAVXMMQML-IONNQARKSA-N. The full InChI is InChI=1S/C9H16O5S/c1-14-6-9(8(10)11)4-3-7(5-9)15(2,12)13/h7H,3-6H2,1-2H3,(H,10,11)/t7-,9+/m0/s1.
What are the key properties of trans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid?
trans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid has a molecular weight of 236.29 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 99997644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).