4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid

C12H14F2O3S — CID 118142370

IUPAC4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CCC2CC(F)(F)C2)cc1
InChIInChI=1S/C12H14F2O3S/c13-12(14)7-10(8-12)2-1-9-3-5-11(6-4-9)18(15,16)17/h3-6,10H,1-2,7-8H2,(H,15,16,17)
InChIKeyRGXLYBDYGWHZEY-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.91
Rot. Bonds4

About 4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid

4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid (PubChem CID 118142370) has the molecular formula C12H14F2O3S and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid
PubChem CID118142370
Molecular FormulaC12H14F2O3S
Molecular Weight276.30 g/mol
Exact Mass276.06
IUPAC Name4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CCC2CC(F)(F)C2)cc1
InChIInChI=1S/C12H14F2O3S/c13-12(14)7-10(8-12)2-1-9-3-5-11(6-4-9)18(15,16)17/h3-6,10H,1-2,7-8H2,(H,15,16,17)
InChIKeyRGXLYBDYGWHZEY-UHFFFAOYSA-N
XLogP2.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,3,3-trifluoropropyl)benzenesulfonic acid
CID 22621208
4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
CID 88633200
4-(2-trihydroxysilylethyl)benzenesulfonic acid
CID 10890738
4-ethylbenzenesulfonic acid
CID 144748480
4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
CID 166731783
4-(sulfanylmethyl)benzenesulfonic acid
CID 57264767
4-(9-aminononyl)benzenesulfonic acid
CID 57192247
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-(4-aminobutyl)benzenesulfonic acid;hydrochloride
CID 175392230
4-heptacosylbenzenesulfonic acid
CID 101306334
(1S)-3,3-difluorocyclohexan-1-amine;4-methylbenzenesulfonic acid
CID 138684438

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid?
The IUPAC name of 4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid (CID 118142370) is 4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(CCC2CC(F)(F)C2)cc1.
What is the InChIKey of 4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid?
The InChIKey is RGXLYBDYGWHZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3S/c13-12(14)7-10(8-12)2-1-9-3-5-11(6-4-9)18(15,16)17/h3-6,10H,1-2,7-8H2,(H,15,16,17).
What are the key properties of 4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid?
4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid has a molecular weight of 276.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3-difluorocyclobutyl)ethyl]benzenesulfonic acid is sourced from PubChem (CID 118142370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).