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

C28H38O7S — CID 3047435

IUPAC2-[4-[4-(1-carboxyheptoxy)phenyl]sulfinylphenoxy]octanoic acid
SMILESCCCCCCC(Oc1ccc(S(=O)c2ccc(OC(CCCCCC)C(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C28H38O7S/c1-3-5-7-9-11-25(27(29)30)34-21-13-17-23(18-14-21)36(33)24-19-15-22(16-20-24)35-26(28(31)32)12-10-8-6-4-2/h13-20,25-26H,3-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeySNVZTBAQFJZTKT-UHFFFAOYSA-N
MW518.67 g/mol
LogP6.46
Rot. Bonds18

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

2-[4-[4-(1-carboxyheptoxy)phenyl]sulfinylphenoxy]octanoic acid (PubChem CID 3047435) has the molecular formula C28H38O7S and a molecular weight of 518.67 g/mol. Its IUPAC name is 2-[4-[4-(1-carboxyheptoxy)phenyl]sulfinylphenoxy]octanoic acid.

Molecular Properties

Compound Name2-[4-[4-(1-carboxyheptoxy)phenyl]sulfinylphenoxy]octanoic acid
PubChem CID3047435
Molecular FormulaC28H38O7S
Molecular Weight518.67 g/mol
Exact Mass518.23
IUPAC Name2-[4-[4-(1-carboxyheptoxy)phenyl]sulfinylphenoxy]octanoic acid
SMILESCCCCCCC(Oc1ccc(S(=O)c2ccc(OC(CCCCCC)C(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C28H38O7S/c1-3-5-7-9-11-25(27(29)30)34-21-13-17-23(18-14-21)36(33)24-19-15-22(16-20-24)35-26(28(31)32)12-10-8-6-4-2/h13-20,25-26H,3-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeySNVZTBAQFJZTKT-UHFFFAOYSA-N
XLogP6.46
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 56.46
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]sulfinylphenoxy]octanoic acid?
The IUPAC name of 2-[4-[4-(1-carboxyheptoxy)phenyl]sulfinylphenoxy]octanoic acid (CID 3047435) is 2-[4-[4-(1-carboxyheptoxy)phenyl]sulfinylphenoxy]octanoic acid.
What is the SMILES notation for 2-[4-[4-(1-carboxyheptoxy)phenyl]sulfinylphenoxy]octanoic acid?
The canonical SMILES for 2-[4-[4-(1-carboxyheptoxy)phenyl]sulfinylphenoxy]octanoic acid is CCCCCCC(Oc1ccc(S(=O)c2ccc(OC(CCCCCC)C(=O)O)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[4-(1-carboxyheptoxy)phenyl]sulfinylphenoxy]octanoic acid?
The InChIKey is SNVZTBAQFJZTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O7S/c1-3-5-7-9-11-25(27(29)30)34-21-13-17-23(18-14-21)36(33)24-19-15-22(16-20-24)35-26(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]sulfinylphenoxy]octanoic acid?
2-[4-[4-(1-carboxyheptoxy)phenyl]sulfinylphenoxy]octanoic acid has a molecular weight of 518.67 g/mol, XLogP of 6.46, 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]sulfinylphenoxy]octanoic acid is sourced from PubChem (CID 3047435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).