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

C31H38O6S — CID 4144032

IUPAC2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoic acid
SMILESCCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C31H38O6S/c1-2-3-4-5-6-7-8-12-15-30(31(32)33)37-27-18-22-29(23-19-27)38(34,35)28-20-16-26(17-21-28)36-24-25-13-10-9-11-14-25/h9-11,13-14,16-23,30H,2-8,12,15,24H2,1H3,(H,32,33)
InChIKeyKVZPIOXADNZHBJ-UHFFFAOYSA-N
MW538.71 g/mol
LogP7.46
Rot. Bonds17

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

2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoic acid (PubChem CID 4144032) has the molecular formula C31H38O6S and a molecular weight of 538.71 g/mol. Its IUPAC name is 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoic acid.

Molecular Properties

Compound Name2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoic acid
PubChem CID4144032
Molecular FormulaC31H38O6S
Molecular Weight538.71 g/mol
Exact Mass538.24
IUPAC Name2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoic acid
SMILESCCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C31H38O6S/c1-2-3-4-5-6-7-8-12-15-30(31(32)33)37-27-18-22-29(23-19-27)38(34,35)28-20-16-26(17-21-28)36-24-25-13-10-9-11-14-25/h9-11,13-14,16-23,30H,2-8,12,15,24H2,1H3,(H,32,33)
InChIKeyKVZPIOXADNZHBJ-UHFFFAOYSA-N
XLogP7.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 57.46
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]dodecanoic acid?
The IUPAC name of 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoic acid (CID 4144032) is 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoic acid.
What is the SMILES notation for 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoic acid?
The canonical SMILES for 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoic acid is CCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoic acid?
The InChIKey is KVZPIOXADNZHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O6S/c1-2-3-4-5-6-7-8-12-15-30(31(32)33)37-27-18-22-29(23-19-27)38(34,35)28-20-16-26(17-21-28)36-24-25-13-10-9-11-14-25/h9-11,13-14,16-23,30H,2-8,12,15,24H2,1H3,(H,32,33).
What are the key properties of 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoic acid?
2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoic acid has a molecular weight of 538.71 g/mol, XLogP of 7.46, 17 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]dodecanoic acid is sourced from PubChem (CID 4144032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).