2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic acid

C15H18O4S — CID 66418724

IUPAC2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)CC2Cc3ccccc32)CC1
InChIInChI=1S/C15H18O4S/c16-14(17)8-15(5-6-15)10-20(18,19)9-12-7-11-3-1-2-4-13(11)12/h1-4,12H,5-10H2,(H,16,17)
InChIKeyCRGNPIIMHRHMQM-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.00
Rot. Bonds6

About 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic acid

2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic acid (PubChem CID 66418724) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic acid
PubChem CID66418724
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)CC2Cc3ccccc32)CC1
InChIInChI=1S/C15H18O4S/c16-14(17)8-15(5-6-15)10-20(18,19)9-12-7-11-3-1-2-4-13(11)12/h1-4,12H,5-10H2,(H,16,17)
InChIKeyCRGNPIIMHRHMQM-UHFFFAOYSA-N
XLogP2.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic 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

2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
CID 79218927
2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441740
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid
CID 79429413
4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 79429274
1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 97108739
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 79429686
2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 65443709
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 79425221
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66419546
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanoic acid
CID 106702789
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid
CID 103574875
4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 104680979

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic acid (CID 66418724) is 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)(=O)CC2Cc3ccccc32)CC1.
What is the InChIKey of 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic acid?
The InChIKey is CRGNPIIMHRHMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c16-14(17)8-15(5-6-15)10-20(18,19)9-12-7-11-3-1-2-4-13(11)12/h1-4,12H,5-10H2,(H,16,17).
What are the key properties of 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic acid?
2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic acid has a molecular weight of 294.37 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 66418724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).