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

C22H28O5S — CID 45269442

IUPAC2-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2ccccc2OC)cc1)C(=O)O
InChIInChI=1S/C22H28O5S/c1-3-4-10-21(22(23)24)28-18-13-11-17(12-14-18)26-15-7-16-27-20-9-6-5-8-19(20)25-2/h5-6,8-9,11-14,21H,3-4,7,10,15-16H2,1-2H3,(H,23,24)
InChIKeyITSGBPFMQAYNSO-UHFFFAOYSA-N
MW404.53 g/mol
LogP5.28
Rot. Bonds13

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

2-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid (PubChem CID 45269442) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid
PubChem CID45269442
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name2-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2ccccc2OC)cc1)C(=O)O
InChIInChI=1S/C22H28O5S/c1-3-4-10-21(22(23)24)28-18-13-11-17(12-14-18)26-15-7-16-27-20-9-6-5-8-19(20)25-2/h5-6,8-9,11-14,21H,3-4,7,10,15-16H2,1-2H3,(H,23,24)
InChIKeyITSGBPFMQAYNSO-UHFFFAOYSA-N
XLogP5.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.28
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-(2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The IUPAC name of 2-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid (CID 45269442) is 2-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid is CCCCC(Sc1ccc(OCCCOc2ccccc2OC)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The InChIKey is ITSGBPFMQAYNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5S/c1-3-4-10-21(22(23)24)28-18-13-11-17(12-14-18)26-15-7-16-27-20-9-6-5-8-19(20)25-2/h5-6,8-9,11-14,21H,3-4,7,10,15-16H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
2-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid has a molecular weight of 404.53 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]sulfanylhexanoic acid is sourced from PubChem (CID 45269442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).