1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid

C8H14O7S2 — CID 173306033

IUPAC1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid
SMILESO=C(CC1CCC1CCS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H14O7S2/c9-8(17(13,14)15)5-7-2-1-6(7)3-4-16(10,11)12/h6-7H,1-5H2,(H,10,11,12)(H,13,14,15)
InChIKeyIMWRYRMHGYTAKA-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.09
Rot. Bonds5

About 1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid

1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid (PubChem CID 173306033) has the molecular formula C8H14O7S2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid.

Molecular Properties

Compound Name1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid
PubChem CID173306033
Molecular FormulaC8H14O7S2
Molecular Weight286.33 g/mol
Exact Mass286.02
IUPAC Name1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid
SMILESO=C(CC1CCC1CCS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H14O7S2/c9-8(17(13,14)15)5-7-2-1-6(7)3-4-16(10,11)12/h6-7H,1-5H2,(H,10,11,12)(H,13,14,15)
InChIKeyIMWRYRMHGYTAKA-UHFFFAOYSA-N
XLogP0.09
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid?
The IUPAC name of 1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid (CID 173306033) is 1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid.
What is the SMILES notation for 1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid?
The canonical SMILES for 1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid is O=C(CC1CCC1CCS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid?
The InChIKey is IMWRYRMHGYTAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O7S2/c9-8(17(13,14)15)5-7-2-1-6(7)3-4-16(10,11)12/h6-7H,1-5H2,(H,10,11,12)(H,13,14,15).
What are the key properties of 1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid?
1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid has a molecular weight of 286.33 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid is sourced from PubChem (CID 173306033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).