cyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid

C12H15IO3S — CID 143789205

IUPACcyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid
SMILESC1CC1.O=C(O)CCc1cccc(OSI)c1
InChIInChI=1S/C9H9IO3S.C3H6/c10-14-13-8-3-1-2-7(6-8)4-5-9(11)12;1-2-3-1/h1-3,6H,4-5H2,(H,11,12);1-3H2
InChIKeySLMMQZXTHXQNPI-UHFFFAOYSA-N
MW366.22 g/mol
LogP4.25
Rot. Bonds5

About cyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid

cyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid (PubChem CID 143789205) has the molecular formula C12H15IO3S and a molecular weight of 366.22 g/mol. Its IUPAC name is cyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid.

Molecular Properties

Compound Namecyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid
PubChem CID143789205
Molecular FormulaC12H15IO3S
Molecular Weight366.22 g/mol
Exact Mass365.98
IUPAC Namecyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid
SMILESC1CC1.O=C(O)CCc1cccc(OSI)c1
InChIInChI=1S/C9H9IO3S.C3H6/c10-14-13-8-3-1-2-7(6-8)4-5-9(11)12;1-2-3-1/h1-3,6H,4-5H2,(H,11,12);1-3H2
InChIKeySLMMQZXTHXQNPI-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 51072050
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CID 83836630
3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of cyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid?
The IUPAC name of cyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid (CID 143789205) is cyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid.
What is the SMILES notation for cyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid?
The canonical SMILES for cyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid is C1CC1.O=C(O)CCc1cccc(OSI)c1.
What is the InChIKey of cyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid?
The InChIKey is SLMMQZXTHXQNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO3S.C3H6/c10-14-13-8-3-1-2-7(6-8)4-5-9(11)12;1-2-3-1/h1-3,6H,4-5H2,(H,11,12);1-3H2.
What are the key properties of cyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid?
cyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid has a molecular weight of 366.22 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid is sourced from PubChem (CID 143789205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).