1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid

C13H14O5S — CID 117453560

IUPAC1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(OC3CS(=O)(=O)C3)cc2)CC1
InChIInChI=1S/C13H14O5S/c14-12(15)13(5-6-13)9-1-3-10(4-2-9)18-11-7-19(16,17)8-11/h1-4,11H,5-8H2,(H,14,15)
InChIKeyHRGKGIBZVXRANS-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.98
Rot. Bonds4

About 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid

1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid (PubChem CID 117453560) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid
PubChem CID117453560
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Name1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(OC3CS(=O)(=O)C3)cc2)CC1
InChIInChI=1S/C13H14O5S/c14-12(15)13(5-6-13)9-1-3-10(4-2-9)18-11-7-19(16,17)8-11/h1-4,11H,5-8H2,(H,14,15)
InChIKeyHRGKGIBZVXRANS-UHFFFAOYSA-N
XLogP0.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117446527
1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid
CID 117415527
1-[4-(1-methylpiperidin-4-yl)oxyphenyl]cyclopentane-1-carboxylic acid
CID 117488545
1-[4-(dideuteriomethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 88598145
1-(4-aminophenyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 155970614
1-[4-(2-hydroxyethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 117317655
3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid
CID 117480899
5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid
CID 117494066
3-(4-cyclopropyloxyphenyl)-1,1-dioxothiolan-3-ol
CID 114518494
1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937797
1-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 23568520
1-(4-phenoxyphenyl)cyclopropane-1-carboxamide
CID 174895931

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid (CID 117453560) is 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(OC3CS(=O)(=O)C3)cc2)CC1.
What is the InChIKey of 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is HRGKGIBZVXRANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S/c14-12(15)13(5-6-13)9-1-3-10(4-2-9)18-11-7-19(16,17)8-11/h1-4,11H,5-8H2,(H,14,15).
What are the key properties of 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid?
1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117453560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).