3-(2-ethylsulfonylpropyl)pentanedioic acid

C10H18O6S — CID 164575562

IUPAC3-(2-ethylsulfonylpropyl)pentanedioic acid
SMILESCCS(=O)(=O)C(C)CC(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H18O6S/c1-3-17(15,16)7(2)4-8(5-9(11)12)6-10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyLWWJRPFUULSJCD-UHFFFAOYSA-N
MW266.31 g/mol
LogP0.77
Rot. Bonds8

About 3-(2-ethylsulfonylpropyl)pentanedioic acid

3-(2-ethylsulfonylpropyl)pentanedioic acid (PubChem CID 164575562) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is 3-(2-ethylsulfonylpropyl)pentanedioic acid.

Molecular Properties

Compound Name3-(2-ethylsulfonylpropyl)pentanedioic acid
PubChem CID164575562
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name3-(2-ethylsulfonylpropyl)pentanedioic acid
SMILESCCS(=O)(=O)C(C)CC(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H18O6S/c1-3-17(15,16)7(2)4-8(5-9(11)12)6-10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyLWWJRPFUULSJCD-UHFFFAOYSA-N
XLogP0.77
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylpropyl)pentanedioic acid?
The IUPAC name of 3-(2-ethylsulfonylpropyl)pentanedioic acid (CID 164575562) is 3-(2-ethylsulfonylpropyl)pentanedioic acid.
What is the SMILES notation for 3-(2-ethylsulfonylpropyl)pentanedioic acid?
The canonical SMILES for 3-(2-ethylsulfonylpropyl)pentanedioic acid is CCS(=O)(=O)C(C)CC(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-(2-ethylsulfonylpropyl)pentanedioic acid?
The InChIKey is LWWJRPFUULSJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S/c1-3-17(15,16)7(2)4-8(5-9(11)12)6-10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-(2-ethylsulfonylpropyl)pentanedioic acid?
3-(2-ethylsulfonylpropyl)pentanedioic acid has a molecular weight of 266.31 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylpropyl)pentanedioic acid is sourced from PubChem (CID 164575562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).