2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]octanoic acid

C27H30O6S — CID 20778633

IUPAC2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]octanoic acid
SMILESCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H30O6S/c1-2-3-4-8-11-26(27(28)29)33-23-14-18-25(19-15-23)34(30,31)24-16-12-22(13-17-24)32-20-21-9-6-5-7-10-21/h5-7,9-10,12-19,26H,2-4,8,11,20H2,1H3,(H,28,29)
InChIKeyFDGCMJHVTHCAQP-UHFFFAOYSA-N
MW482.60 g/mol
LogP5.90
Rot. Bonds13

About 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]octanoic acid

2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]octanoic acid (PubChem CID 20778633) has the molecular formula C27H30O6S and a molecular weight of 482.60 g/mol. Its IUPAC name is 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]octanoic acid.

Molecular Properties

Compound Name2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]octanoic acid
PubChem CID20778633
Molecular FormulaC27H30O6S
Molecular Weight482.60 g/mol
Exact Mass482.18
IUPAC Name2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]octanoic acid
SMILESCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H30O6S/c1-2-3-4-8-11-26(27(28)29)33-23-14-18-25(19-15-23)34(30,31)24-16-12-22(13-17-24)32-20-21-9-6-5-7-10-21/h5-7,9-10,12-19,26H,2-4,8,11,20H2,1H3,(H,28,29)
InChIKeyFDGCMJHVTHCAQP-UHFFFAOYSA-N
XLogP5.90
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.90
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-(4-phenylmethoxyphenyl)sulfonylphenoxy]octanoic acid?
The IUPAC name of 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]octanoic acid (CID 20778633) is 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]octanoic acid.
What is the SMILES notation for 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]octanoic acid?
The canonical SMILES for 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]octanoic acid is CCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]octanoic acid?
The InChIKey is FDGCMJHVTHCAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O6S/c1-2-3-4-8-11-26(27(28)29)33-23-14-18-25(19-15-23)34(30,31)24-16-12-22(13-17-24)32-20-21-9-6-5-7-10-21/h5-7,9-10,12-19,26H,2-4,8,11,20H2,1H3,(H,28,29).
What are the key properties of 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]octanoic acid?
2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]octanoic acid has a molecular weight of 482.60 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]octanoic acid is sourced from PubChem (CID 20778633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).