1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol

C13H16O5S — CID 117457854

IUPAC1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol
SMILESCOc1ccc(C2(O)CC2)cc1OC1CS(=O)(=O)C1
InChIInChI=1S/C13H16O5S/c1-17-11-3-2-9(13(14)4-5-13)6-12(11)18-10-7-19(15,16)8-10/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyQOLWRIXYIDTLHL-UHFFFAOYSA-N
MW284.33 g/mol
LogP0.85
Rot. Bonds4

About 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol

1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol (PubChem CID 117457854) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol
PubChem CID117457854
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol
SMILESCOc1ccc(C2(O)CC2)cc1OC1CS(=O)(=O)C1
InChIInChI=1S/C13H16O5S/c1-17-11-3-2-9(13(14)4-5-13)6-12(11)18-10-7-19(15,16)8-10/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyQOLWRIXYIDTLHL-UHFFFAOYSA-N
XLogP0.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine
CID 117496257
3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid
CID 117433322
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone
CID 117428990
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol
CID 117384320
2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol
CID 117463616
3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol
CID 55159886
1-[3-methoxy-4-(oxan-4-yloxy)phenyl]cyclopropan-1-ol
CID 117415265
1-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]cyclopropan-1-ol
CID 117444399
1-(3,4-dimethoxyphenyl)-3-methoxycyclobutan-1-ol
CID 106823852
3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine
CID 117459739
1-[4-methoxy-3-(methoxymethyl)phenyl]cyclopropan-1-ol
CID 117297706
1-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)cyclohexan-1-ol
CID 64756534

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol?
The IUPAC name of 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol (CID 117457854) is 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol?
The canonical SMILES for 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol is COc1ccc(C2(O)CC2)cc1OC1CS(=O)(=O)C1.
What is the InChIKey of 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol?
The InChIKey is QOLWRIXYIDTLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-17-11-3-2-9(13(14)4-5-13)6-12(11)18-10-7-19(15,16)8-10/h2-3,6,10,14H,4-5,7-8H2,1H3.
What are the key properties of 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol?
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol has a molecular weight of 284.33 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol is sourced from PubChem (CID 117457854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).