2-[4-[3-(4-chloro-2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid

C22H27ClO5S — CID 54585561

IUPAC2-[4-[3-(4-chloro-2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2ccc(Cl)cc2OC)cc1)C(=O)O
InChIInChI=1S/C22H27ClO5S/c1-3-4-6-21(22(24)25)29-18-10-8-17(9-11-18)27-13-5-14-28-19-12-7-16(23)15-20(19)26-2/h7-12,15,21H,3-6,13-14H2,1-2H3,(H,24,25)
InChIKeyURSICMCCELQDGV-UHFFFAOYSA-N
MW438.97 g/mol
LogP5.93
Rot. Bonds13

About 2-[4-[3-(4-chloro-2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid

2-[4-[3-(4-chloro-2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid (PubChem CID 54585561) has the molecular formula C22H27ClO5S and a molecular weight of 438.97 g/mol. Its IUPAC name is 2-[4-[3-(4-chloro-2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4-[3-(4-chloro-2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid
PubChem CID54585561
Molecular FormulaC22H27ClO5S
Molecular Weight438.97 g/mol
Exact Mass438.13
IUPAC Name2-[4-[3-(4-chloro-2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2ccc(Cl)cc2OC)cc1)C(=O)O
InChIInChI=1S/C22H27ClO5S/c1-3-4-6-21(22(24)25)29-18-10-8-17(9-11-18)27-13-5-14-28-19-12-7-16(23)15-20(19)26-2/h7-12,15,21H,3-6,13-14H2,1-2H3,(H,24,25)
InChIKeyURSICMCCELQDGV-UHFFFAOYSA-N
XLogP5.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.97
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chloro-2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The IUPAC name of 2-[4-[3-(4-chloro-2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid (CID 54585561) is 2-[4-[3-(4-chloro-2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4-[3-(4-chloro-2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4-[3-(4-chloro-2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid is CCCCC(Sc1ccc(OCCCOc2ccc(Cl)cc2OC)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-(4-chloro-2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The InChIKey is URSICMCCELQDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO5S/c1-3-4-6-21(22(24)25)29-18-10-8-17(9-11-18)27-13-5-14-28-19-12-7-16(23)15-20(19)26-2/h7-12,15,21H,3-6,13-14H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-[3-(4-chloro-2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
2-[4-[3-(4-chloro-2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid has a molecular weight of 438.97 g/mol, XLogP of 5.93, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chloro-2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid is sourced from PubChem (CID 54585561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).