(1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid

C9H16O4S — CID 124555868

IUPAC(1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@@H]1C[C@@H](C)[C@@H](C(=O)O)C1
InChIInChI=1S/C9H16O4S/c1-3-14(12,13)7-4-6(2)8(5-7)9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7-,8+/m1/s1
InChIKeyHHJGCWMJWLQYSJ-PRJMDXOYSA-N
MW220.29 g/mol
LogP0.92
Rot. Bonds3

About (1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid

(1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid (PubChem CID 124555868) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is (1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid
PubChem CID124555868
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name(1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@@H]1C[C@@H](C)[C@@H](C(=O)O)C1
InChIInChI=1S/C9H16O4S/c1-3-14(12,13)7-4-6(2)8(5-7)9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7-,8+/m1/s1
InChIKeyHHJGCWMJWLQYSJ-PRJMDXOYSA-N
XLogP0.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid (CID 124555868) is (1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid is CCS(=O)(=O)[C@@H]1C[C@@H](C)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid?
The InChIKey is HHJGCWMJWLQYSJ-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-3-14(12,13)7-4-6(2)8(5-7)9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7-,8+/m1/s1.
What are the key properties of (1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid?
(1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid has a molecular weight of 220.29 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 124555868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).