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

C27H30O4S — CID 45269452

IUPAC2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H30O4S/c1-2-3-10-26(27(28)29)32-25-17-15-24(16-18-25)31-20-7-19-30-23-13-11-22(12-14-23)21-8-5-4-6-9-21/h4-6,8-9,11-18,26H,2-3,7,10,19-20H2,1H3,(H,28,29)
InChIKeyPMSKZXYPUKICSQ-UHFFFAOYSA-N
MW450.60 g/mol
LogP6.94
Rot. Bonds13

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

2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoic acid (PubChem CID 45269452) has the molecular formula C27H30O4S and a molecular weight of 450.60 g/mol. Its IUPAC name is 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoic acid
PubChem CID45269452
Molecular FormulaC27H30O4S
Molecular Weight450.60 g/mol
Exact Mass450.19
IUPAC Name2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H30O4S/c1-2-3-10-26(27(28)29)32-25-17-15-24(16-18-25)31-20-7-19-30-23-13-11-22(12-14-23)21-8-5-4-6-9-21/h4-6,8-9,11-18,26H,2-3,7,10,19-20H2,1H3,(H,28,29)
InChIKeyPMSKZXYPUKICSQ-UHFFFAOYSA-N
XLogP6.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The IUPAC name of 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoic acid (CID 45269452) is 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoic acid is CCCCC(Sc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
The InChIKey is PMSKZXYPUKICSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4S/c1-2-3-10-26(27(28)29)32-25-17-15-24(16-18-25)31-20-7-19-30-23-13-11-22(12-14-23)21-8-5-4-6-9-21/h4-6,8-9,11-18,26H,2-3,7,10,19-20H2,1H3,(H,28,29).
What are the key properties of 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoic acid?
2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoic acid has a molecular weight of 450.60 g/mol, XLogP of 6.94, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-phenylphenoxy)propoxy]phenyl]sulfanylhexanoic acid is sourced from PubChem (CID 45269452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).