2-(3-chlorosulfonylcyclobutyl)acetic acid

C6H9ClO4S — CID 146591000

IUPAC2-(3-chlorosulfonylcyclobutyl)acetic acid
SMILESO=C(O)CC1CC(S(=O)(=O)Cl)C1
InChIInChI=1S/C6H9ClO4S/c7-12(10,11)5-1-4(2-5)3-6(8)9/h4-5H,1-3H2,(H,8,9)
InChIKeyZDAVCGNDMOCJAY-UHFFFAOYSA-N
MW212.65 g/mol
LogP0.81
Rot. Bonds3

About 2-(3-chlorosulfonylcyclobutyl)acetic acid

2-(3-chlorosulfonylcyclobutyl)acetic acid (PubChem CID 146591000) has the molecular formula C6H9ClO4S and a molecular weight of 212.65 g/mol. Its IUPAC name is 2-(3-chlorosulfonylcyclobutyl)acetic acid.

Molecular Properties

Compound Name2-(3-chlorosulfonylcyclobutyl)acetic acid
PubChem CID146591000
Molecular FormulaC6H9ClO4S
Molecular Weight212.65 g/mol
Exact Mass211.99
IUPAC Name2-(3-chlorosulfonylcyclobutyl)acetic acid
SMILESO=C(O)CC1CC(S(=O)(=O)Cl)C1
InChIInChI=1S/C6H9ClO4S/c7-12(10,11)5-1-4(2-5)3-6(8)9/h4-5H,1-3H2,(H,8,9)
InChIKeyZDAVCGNDMOCJAY-UHFFFAOYSA-N
XLogP0.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.65
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorosulfonylcyclobutyl)acetic acid?
The IUPAC name of 2-(3-chlorosulfonylcyclobutyl)acetic acid (CID 146591000) is 2-(3-chlorosulfonylcyclobutyl)acetic acid.
What is the SMILES notation for 2-(3-chlorosulfonylcyclobutyl)acetic acid?
The canonical SMILES for 2-(3-chlorosulfonylcyclobutyl)acetic acid is O=C(O)CC1CC(S(=O)(=O)Cl)C1.
What is the InChIKey of 2-(3-chlorosulfonylcyclobutyl)acetic acid?
The InChIKey is ZDAVCGNDMOCJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO4S/c7-12(10,11)5-1-4(2-5)3-6(8)9/h4-5H,1-3H2,(H,8,9).
What are the key properties of 2-(3-chlorosulfonylcyclobutyl)acetic acid?
2-(3-chlorosulfonylcyclobutyl)acetic acid has a molecular weight of 212.65 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorosulfonylcyclobutyl)acetic acid is sourced from PubChem (CID 146591000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).