3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylsulfonyl]cyclopentan-1-ol

C16H22O4S — CID 167952371

IUPAC3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylsulfonyl]cyclopentan-1-ol
SMILESCC1(C)Cc2cccc(CS(=O)(=O)C3CCC(O)C3)c2O1
InChIInChI=1S/C16H22O4S/c1-16(2)9-11-4-3-5-12(15(11)20-16)10-21(18,19)14-7-6-13(17)8-14/h3-5,13-14,17H,6-10H2,1-2H3
InChIKeyLLEZLEHFVNVEGH-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.23
Rot. Bonds3

About 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylsulfonyl]cyclopentan-1-ol

3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylsulfonyl]cyclopentan-1-ol (PubChem CID 167952371) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylsulfonyl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylsulfonyl]cyclopentan-1-ol
PubChem CID167952371
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylsulfonyl]cyclopentan-1-ol
SMILESCC1(C)Cc2cccc(CS(=O)(=O)C3CCC(O)C3)c2O1
InChIInChI=1S/C16H22O4S/c1-16(2)9-11-4-3-5-12(15(11)20-16)10-21(18,19)14-7-6-13(17)8-14/h3-5,13-14,17H,6-10H2,1-2H3
InChIKeyLLEZLEHFVNVEGH-UHFFFAOYSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2'-(Sulfanediyl-bismethylene)bis(7-methyl-2,3-dihydro-1-benzofuran)
CID 134811657
2,2'-(Sulfinylbismethylene)bis(7-methyl-2,3-di-hydro-1-benzofuran)
CID 134811685
3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran
CID 162415182
1-[2-(1,1-Dioxothiolan-3-yl)oxy-4-fluorophenyl]ethanol
CID 63069243
(1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-fluorophenyl]ethanol
CID 63366066
2-(1,1-Dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol
CID 66362849
3-[(5-Fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-ol
CID 66363559
(1S)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-fluorophenyl]ethanol
CID 78932256
1-[2-(1,1-Dioxothiolan-3-yl)oxy-5-fluorophenyl]ethanol
CID 80058360
(1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-5-fluorophenyl]ethanol
CID 80058541
(1S)-1-[2-(1,1-dioxothiolan-3-yl)oxy-5-fluorophenyl]ethanol
CID 80058894
3-[(5-Fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol
CID 107771286

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylsulfonyl]cyclopentan-1-ol?
The IUPAC name of 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylsulfonyl]cyclopentan-1-ol (CID 167952371) is 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylsulfonyl]cyclopentan-1-ol.
What is the SMILES notation for 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylsulfonyl]cyclopentan-1-ol?
The canonical SMILES for 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylsulfonyl]cyclopentan-1-ol is CC1(C)Cc2cccc(CS(=O)(=O)C3CCC(O)C3)c2O1.
What is the InChIKey of 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylsulfonyl]cyclopentan-1-ol?
The InChIKey is LLEZLEHFVNVEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-16(2)9-11-4-3-5-12(15(11)20-16)10-21(18,19)14-7-6-13(17)8-14/h3-5,13-14,17H,6-10H2,1-2H3.
What are the key properties of 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylsulfonyl]cyclopentan-1-ol?
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylsulfonyl]cyclopentan-1-ol has a molecular weight of 310.41 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylsulfonyl]cyclopentan-1-ol is sourced from PubChem (CID 167952371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).