[4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid

C20H21FO2S — CID 174470442

IUPAC[4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid
SMILESCC1(C)CC(c2ccc(F)cc2)=C(c2ccc(CS(=O)O)cc2)C1
InChIInChI=1S/C20H21FO2S/c1-20(2)11-18(15-5-3-14(4-6-15)13-24(22)23)19(12-20)16-7-9-17(21)10-8-16/h3-10H,11-13H2,1-2H3,(H,22,23)
InChIKeyDEZFXHGKSTYOTJ-UHFFFAOYSA-N
MW344.45 g/mol
LogP5.28
Rot. Bonds4

About [4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid

[4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid (PubChem CID 174470442) has the molecular formula C20H21FO2S and a molecular weight of 344.45 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid
PubChem CID174470442
Molecular FormulaC20H21FO2S
Molecular Weight344.45 g/mol
Exact Mass344.12
IUPAC Name[4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid
SMILESCC1(C)CC(c2ccc(F)cc2)=C(c2ccc(CS(=O)O)cc2)C1
InChIInChI=1S/C20H21FO2S/c1-20(2)11-18(15-5-3-14(4-6-15)13-24(22)23)19(12-20)16-7-9-17(21)10-8-16/h3-10H,11-13H2,1-2H3,(H,22,23)
InChIKeyDEZFXHGKSTYOTJ-UHFFFAOYSA-N
XLogP5.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid
CID 70335054
[4-[4-(2-chloro-4-fluorophenyl)-5-oxo-2H-furan-3-yl]phenyl]methanesulfinic acid
CID 174376673
[4-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid
CID 70334302
[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid
CID 174961708
[4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid
CID 174382296
1-ethyl-4-(4-fluorophenyl)benzene
CID 21432911
[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid
CID 174491571
[4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
CID 174376185
2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid
CID 154631323
1-ethyl-4-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 64715017
1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid
CID 66788900
[4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid
CID 174622777

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid (CID 174470442) is [4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid is CC1(C)CC(c2ccc(F)cc2)=C(c2ccc(CS(=O)O)cc2)C1.
What is the InChIKey of [4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid?
The InChIKey is DEZFXHGKSTYOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO2S/c1-20(2)11-18(15-5-3-14(4-6-15)13-24(22)23)19(12-20)16-7-9-17(21)10-8-16/h3-10H,11-13H2,1-2H3,(H,22,23).
What are the key properties of [4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid?
[4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid has a molecular weight of 344.45 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174470442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).