2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid

C15H18O5S — CID 79218927

IUPAC2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)CC2COc3ccccc32)CC1
InChIInChI=1S/C15H18O5S/c16-14(17)7-15(5-6-15)10-21(18,19)9-11-8-20-13-4-2-1-3-12(11)13/h1-4,11H,5-10H2,(H,16,17)
InChIKeyUWGXIOUQKHRSHV-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.83
Rot. Bonds6

About 2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid

2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid (PubChem CID 79218927) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
PubChem CID79218927
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Name2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)CC2COc3ccccc32)CC1
InChIInChI=1S/C15H18O5S/c16-14(17)7-15(5-6-15)10-21(18,19)9-11-8-20-13-4-2-1-3-12(11)13/h1-4,11H,5-10H2,(H,16,17)
InChIKeyUWGXIOUQKHRSHV-UHFFFAOYSA-N
XLogP1.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid
CID 79229941
3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)azetidine
CID 81197467
4-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanoic acid
CID 81008483
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid
CID 79230205
3-[(2-fluorophenyl)sulfonylmethyl]-2,3-dihydro-1-benzofuran
CID 79230016
2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441740
3-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 79229573
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid
CID 79219923
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)methanesulfonamide
CID 110751798
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 80710510
3-benzyl-2,3-dihydro-1-benzofuran
CID 11356275
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)cyclopropan-1-amine
CID 79220094

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid (CID 79218927) is 2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)(=O)CC2COc3ccccc32)CC1.
What is the InChIKey of 2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid?
The InChIKey is UWGXIOUQKHRSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S/c16-14(17)7-15(5-6-15)10-21(18,19)9-11-8-20-13-4-2-1-3-12(11)13/h1-4,11H,5-10H2,(H,16,17).
What are the key properties of 2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid?
2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid has a molecular weight of 310.37 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 79218927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).