4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol

C13H20O4S — CID 113315337

IUPAC4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol
SMILESCCS(=O)(=O)CCCC1(O)CCCc2occc21
InChIInChI=1S/C13H20O4S/c1-2-18(15,16)10-4-8-13(14)7-3-5-12-11(13)6-9-17-12/h6,9,14H,2-5,7-8,10H2,1H3
InChIKeyBYFYJOKYNRLHFP-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.02
Rot. Bonds5

About 4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol

4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol (PubChem CID 113315337) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol.

Molecular Properties

Compound Name4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol
PubChem CID113315337
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol
SMILESCCS(=O)(=O)CCCC1(O)CCCc2occc21
InChIInChI=1S/C13H20O4S/c1-2-18(15,16)10-4-8-13(14)7-3-5-12-11(13)6-9-17-12/h6,9,14H,2-5,7-8,10H2,1H3
InChIKeyBYFYJOKYNRLHFP-UHFFFAOYSA-N
XLogP2.02
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol?
The IUPAC name of 4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol (CID 113315337) is 4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol.
What is the SMILES notation for 4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol?
The canonical SMILES for 4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol is CCS(=O)(=O)CCCC1(O)CCCc2occc21.
What is the InChIKey of 4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol?
The InChIKey is BYFYJOKYNRLHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-2-18(15,16)10-4-8-13(14)7-3-5-12-11(13)6-9-17-12/h6,9,14H,2-5,7-8,10H2,1H3.
What are the key properties of 4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol?
4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol has a molecular weight of 272.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfonylpropyl)-6,7-dihydro-5H-1-benzofuran-4-ol is sourced from PubChem (CID 113315337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).