(Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid

C22H29FO3S — CID 70865887

IUPAC(Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1CC[C@@H](O)C1/C=C/CCSc1ccccc1F
InChIInChI=1S/C22H29FO3S/c23-19-11-5-6-12-21(19)27-16-8-7-10-18-17(14-15-20(18)24)9-3-1-2-4-13-22(25)26/h1,3,5-7,10-12,17-18,20,24H,2,4,8-9,13-16H2,(H,25,26)/b3-1-,10-7+/t17-,18?,20+/m0/s1
InChIKeyFDCSPSISIBOFKJ-BGQSCYCDSA-N
MW392.54 g/mol
LogP5.45
Rot. Bonds11

About (Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 70865887) has the molecular formula C22H29FO3S and a molecular weight of 392.54 g/mol. Its IUPAC name is (Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID70865887
Molecular FormulaC22H29FO3S
Molecular Weight392.54 g/mol
Exact Mass392.18
IUPAC Name(Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1CC[C@@H](O)C1/C=C/CCSc1ccccc1F
InChIInChI=1S/C22H29FO3S/c23-19-11-5-6-12-21(19)27-16-8-7-10-18-17(14-15-20(18)24)9-3-1-2-4-13-22(25)26/h1,3,5-7,10-12,17-18,20,24H,2,4,8-9,13-16H2,(H,25,26)/b3-1-,10-7+/t17-,18?,20+/m0/s1
InChIKeyFDCSPSISIBOFKJ-BGQSCYCDSA-N
XLogP5.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid (CID 70865887) is (Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1CC[C@@H](O)C1/C=C/CCSc1ccccc1F.
What is the InChIKey of (Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is FDCSPSISIBOFKJ-BGQSCYCDSA-N. The full InChI is InChI=1S/C22H29FO3S/c23-19-11-5-6-12-21(19)27-16-8-7-10-18-17(14-15-20(18)24)9-3-1-2-4-13-22(25)26/h1,3,5-7,10-12,17-18,20,24H,2,4,8-9,13-16H2,(H,25,26)/b3-1-,10-7+/t17-,18?,20+/m0/s1.
What are the key properties of (Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 392.54 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70865887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).