2-[4-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid

C28H38O6S — CID 3047427

IUPAC2-[4-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid
SMILESCCCCCCC(Oc1ccc(Sc2ccc(OC(CCCCCC)C(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C28H38O6S/c1-3-5-7-9-11-25(27(29)30)33-21-13-17-23(18-14-21)35-24-19-15-22(16-20-24)34-26(28(31)32)12-10-8-6-4-2/h13-20,25-26H,3-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyDVXWCHSAXBLWIP-UHFFFAOYSA-N
MW502.67 g/mol
LogP7.44
Rot. Bonds18

About 2-[4-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid

2-[4-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid (PubChem CID 3047427) has the molecular formula C28H38O6S and a molecular weight of 502.67 g/mol. Its IUPAC name is 2-[4-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid.

Molecular Properties

Compound Name2-[4-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid
PubChem CID3047427
Molecular FormulaC28H38O6S
Molecular Weight502.67 g/mol
Exact Mass502.24
IUPAC Name2-[4-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid
SMILESCCCCCCC(Oc1ccc(Sc2ccc(OC(CCCCCC)C(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C28H38O6S/c1-3-5-7-9-11-25(27(29)30)33-21-13-17-23(18-14-21)35-24-19-15-22(16-20-24)34-26(28(31)32)12-10-8-6-4-2/h13-20,25-26H,3-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyDVXWCHSAXBLWIP-UHFFFAOYSA-N
XLogP7.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 57.44
H-Bond Donors ≤ 52
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-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid?
The IUPAC name of 2-[4-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid (CID 3047427) is 2-[4-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid.
What is the SMILES notation for 2-[4-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid?
The canonical SMILES for 2-[4-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid is CCCCCCC(Oc1ccc(Sc2ccc(OC(CCCCCC)C(=O)O)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid?
The InChIKey is DVXWCHSAXBLWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6S/c1-3-5-7-9-11-25(27(29)30)33-21-13-17-23(18-14-21)35-24-19-15-22(16-20-24)34-26(28(31)32)12-10-8-6-4-2/h13-20,25-26H,3-12H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[4-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid?
2-[4-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid has a molecular weight of 502.67 g/mol, XLogP of 7.44, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid is sourced from PubChem (CID 3047427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).