4-[[3,5-dichloro-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid

C24H35Cl2FO5S — CID 89323800

IUPAC4-[[3,5-dichloro-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid
SMILESCCCC1(C(O)c2cc(F)cc(C3C(Cl)CC(Cl)C3COCCCCS(=O)(=O)O)c2)CCC1
InChIInChI=1S/C24H35Cl2FO5S/c1-2-6-24(7-5-8-24)23(28)17-11-16(12-18(27)13-17)22-19(20(25)14-21(22)26)15-32-9-3-4-10-33(29,30)31/h11-13,19-23,28H,2-10,14-15H2,1H3,(H,29,30,31)
InChIKeyDVPBUKVKMOKALJ-UHFFFAOYSA-N
MW525.51 g/mol
LogP5.83
Rot. Bonds12

About 4-[[3,5-dichloro-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid

4-[[3,5-dichloro-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid (PubChem CID 89323800) has the molecular formula C24H35Cl2FO5S and a molecular weight of 525.51 g/mol. Its IUPAC name is 4-[[3,5-dichloro-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[[3,5-dichloro-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid
PubChem CID89323800
Molecular FormulaC24H35Cl2FO5S
Molecular Weight525.51 g/mol
Exact Mass524.16
IUPAC Name4-[[3,5-dichloro-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid
SMILESCCCC1(C(O)c2cc(F)cc(C3C(Cl)CC(Cl)C3COCCCCS(=O)(=O)O)c2)CCC1
InChIInChI=1S/C24H35Cl2FO5S/c1-2-6-24(7-5-8-24)23(28)17-11-16(12-18(27)13-17)22-19(20(25)14-21(22)26)15-32-9-3-4-10-33(29,30)31/h11-13,19-23,28H,2-10,14-15H2,1H3,(H,29,30,31)
InChIKeyDVPBUKVKMOKALJ-UHFFFAOYSA-N
XLogP5.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dichloro-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid?
The IUPAC name of 4-[[3,5-dichloro-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid (CID 89323800) is 4-[[3,5-dichloro-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid.
What is the SMILES notation for 4-[[3,5-dichloro-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid?
The canonical SMILES for 4-[[3,5-dichloro-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid is CCCC1(C(O)c2cc(F)cc(C3C(Cl)CC(Cl)C3COCCCCS(=O)(=O)O)c2)CCC1.
What is the InChIKey of 4-[[3,5-dichloro-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid?
The InChIKey is DVPBUKVKMOKALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35Cl2FO5S/c1-2-6-24(7-5-8-24)23(28)17-11-16(12-18(27)13-17)22-19(20(25)14-21(22)26)15-32-9-3-4-10-33(29,30)31/h11-13,19-23,28H,2-10,14-15H2,1H3,(H,29,30,31).
What are the key properties of 4-[[3,5-dichloro-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid?
4-[[3,5-dichloro-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid has a molecular weight of 525.51 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dichloro-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methoxy]butane-1-sulfonic acid is sourced from PubChem (CID 89323800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).