6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate

C17H20O5S — CID 154749681

IUPAC6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate
SMILESCC(CS(C)(=O)=O)C(=O)Oc1ccc2oc3c(c2c1)CCCC3
InChIInChI=1S/C17H20O5S/c1-11(10-23(2,19)20)17(18)21-12-7-8-16-14(9-12)13-5-3-4-6-15(13)22-16/h7-9,11H,3-6,10H2,1-2H3
InChIKeyPKGNQBDHBSVVPI-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.90
Rot. Bonds4

About 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate

6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate (PubChem CID 154749681) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate.

Molecular Properties

Compound Name6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate
PubChem CID154749681
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate
SMILESCC(CS(C)(=O)=O)C(=O)Oc1ccc2oc3c(c2c1)CCCC3
InChIInChI=1S/C17H20O5S/c1-11(10-23(2,19)20)17(18)21-12-7-8-16-14(9-12)13-5-3-4-6-15(13)22-16/h7-9,11H,3-6,10H2,1-2H3
InChIKeyPKGNQBDHBSVVPI-UHFFFAOYSA-N
XLogP2.90
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-propan-2-yl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 78843878
6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate
CID 828334
N,N-dimethyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 46652492
2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)octanoic acid
CID 154084767
N-ethoxy-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 46536426
N-(4-methylsulfonylphenyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 8840330
6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate
CID 35738639
N-[2-(methylamino)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide;hydrochloride
CID 120827134
N-(3-methylsulfonylphenyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 26722849
6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate
CID 55565521
(2-amino-2-oxo-1-phenylethyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 43038915
1-(4-fluorophenyl)ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 18209760

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate?
The IUPAC name of 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate (CID 154749681) is 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate.
What is the SMILES notation for 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate?
The canonical SMILES for 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate is CC(CS(C)(=O)=O)C(=O)Oc1ccc2oc3c(c2c1)CCCC3.
What is the InChIKey of 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate?
The InChIKey is PKGNQBDHBSVVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-11(10-23(2,19)20)17(18)21-12-7-8-16-14(9-12)13-5-3-4-6-15(13)22-16/h7-9,11H,3-6,10H2,1-2H3.
What are the key properties of 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate?
6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate has a molecular weight of 336.41 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate is sourced from PubChem (CID 154749681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).