5-Heptenoic acid, 7-(2-((3-(3-chlorophenoxy)-2-hydroxypropyl)thio)-3,5-dihydroxycyclopentyl)-
Basic information
- CAS
61507-56-0- Standard SMILES
O=C(O)CCC/C=C/CC1C(O)CC(O)C1SCC(O)COc1cccc(Cl)c1- InChIKey
KFUDFIMHDRJVLV-UHFFFAOYSA-N- Molecular formula
- C21H29ClO6S
- Average molar mass
- 445 g/mol
- Monoisotopic mass
- 444.1373375
Names & identifiers
- Preferred name
- 5-Heptenoic acid, 7-(2-((3-(3-chlorophenoxy)-2-hydroxypropyl)thio)-3,5-dihydroxycyclopentyl)-
- IUPAC
- (E)-7-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hept-5-enoic acid
- English name
- 5-Heptenoic acid, 7-2-3-(3-chlorophenoxy)-2-hydroxypropylthio-3,5-dihydroxycyclopentyl-
- Molecular formula
- C21H29ClO6S
- Molecular weight
- 444.97
Names & synonyms
PronilinProstianol7-(2-((3-(3-Chlorophenoxy)-2-hydroxypropyl)thio)-3,5-dihydroxycyclopentyl)-5-heptenoic acid5-Heptenoic acid, 7-(2-((3-(3-chlorophenoxy)-2-hydroxypropyl)thio)-3,5-dihydroxycyclopentyl)-5-Heptenoic acid, 7-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]thio]-3,5-dihydroxycyclopentyl]-RefChem:536083EMD-3494661507-56-0KFUDFIMHDRJVLV-HNQUOIGGSA-N5-Heptenoic acid, 7-2-3-(3-chlorophenoxy)-2-hydroxypropylthio-3,5-dihydroxycyclopentyl-
Database identifiers
- CAS
61507-56-0- PubChem CID
- 6434622
- ChEMBL
CHEMBL2218923
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 12
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 519
Physicochemical properties
- Boiling point
- 685.063 · 685.063±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.347 · 1.347±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.79 · 4.790±0.10(predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationPROSTIANOL (PG-FZ ALPHA): Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
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Compound notes
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