2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid

C14H18O4S — CID 117453870

IUPAC2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid
SMILESCc1cc(S(C)(=O)=O)cc(C2(CC(=O)O)CC2)c1C
InChIInChI=1S/C14H18O4S/c1-9-6-11(19(3,17)18)7-12(10(9)2)14(4-5-14)8-13(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyBESZMDJYWNFZHM-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.21
Rot. Bonds4

About 2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid

2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid (PubChem CID 117453870) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid
PubChem CID117453870
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid
SMILESCc1cc(S(C)(=O)=O)cc(C2(CC(=O)O)CC2)c1C
InChIInChI=1S/C14H18O4S/c1-9-6-11(19(3,17)18)7-12(10(9)2)14(4-5-14)8-13(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyBESZMDJYWNFZHM-UHFFFAOYSA-N
XLogP2.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid
CID 117373292
2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117379802
2-[1-(2,3-dimethylphenyl)cyclopropyl]acetic acid
CID 84777910
2-[1-(2-chloro-3,5-dimethylphenyl)cyclopropyl]acetic acid
CID 84799380
2-[1-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)cyclopropyl]acetic acid
CID 117378973
2-[1-(4-fluoro-2,5-dimethylphenyl)cyclopropyl]acetic acid
CID 84788583
2-[1-(2,5-difluoro-4-methylsulfonylphenyl)cyclopropyl]acetic acid
CID 117468856
2-[1-(2-chloro-5-hydroxy-3-methylphenyl)cyclopropyl]acetic acid
CID 84800621
2-[1-(2-chloro-5-methoxy-3-methylphenyl)cyclopropyl]acetic acid
CID 117389825
2-[1-(5-bromo-2,4-dimethylphenyl)cyclopropyl]acetic acid
CID 84812580
2-[1-(2,3-dimethylphenyl)cyclopentyl]acetic acid
CID 82289741
2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid
CID 117498243

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid (CID 117453870) is 2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid is Cc1cc(S(C)(=O)=O)cc(C2(CC(=O)O)CC2)c1C.
What is the InChIKey of 2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid?
The InChIKey is BESZMDJYWNFZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-9-6-11(19(3,17)18)7-12(10(9)2)14(4-5-14)8-13(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid?
2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid has a molecular weight of 282.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117453870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).