4-[4-[1-(4-propylanilino)dodecan-2-yloxy]phenyl]sulfonylphenol

C33H45NO4S — CID 54217598

IUPAC4-[4-[1-(4-propylanilino)dodecan-2-yloxy]phenyl]sulfonylphenol
SMILESCCCCCCCCCCC(CNc1ccc(CCC)cc1)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C33H45NO4S/c1-3-5-6-7-8-9-10-11-13-31(26-34-28-16-14-27(12-4-2)15-17-28)38-30-20-24-33(25-21-30)39(36,37)32-22-18-29(35)19-23-32/h14-25,31,34-35H,3-13,26H2,1-2H3
InChIKeyNXVASONURDPGLM-UHFFFAOYSA-N
MW551.79 g/mol
LogP8.57
Rot. Bonds18

About 4-[4-[1-(4-propylanilino)dodecan-2-yloxy]phenyl]sulfonylphenol

4-[4-[1-(4-propylanilino)dodecan-2-yloxy]phenyl]sulfonylphenol (PubChem CID 54217598) has the molecular formula C33H45NO4S and a molecular weight of 551.79 g/mol. Its IUPAC name is 4-[4-[1-(4-propylanilino)dodecan-2-yloxy]phenyl]sulfonylphenol.

Molecular Properties

Compound Name4-[4-[1-(4-propylanilino)dodecan-2-yloxy]phenyl]sulfonylphenol
PubChem CID54217598
Molecular FormulaC33H45NO4S
Molecular Weight551.79 g/mol
Exact Mass551.31
IUPAC Name4-[4-[1-(4-propylanilino)dodecan-2-yloxy]phenyl]sulfonylphenol
SMILESCCCCCCCCCCC(CNc1ccc(CCC)cc1)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C33H45NO4S/c1-3-5-6-7-8-9-10-11-13-31(26-34-28-16-14-27(12-4-2)15-17-28)38-30-20-24-33(25-21-30)39(36,37)32-22-18-29(35)19-23-32/h14-25,31,34-35H,3-13,26H2,1-2H3
InChIKeyNXVASONURDPGLM-UHFFFAOYSA-N
XLogP8.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.79
LogP ≤ 58.57
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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Related Compounds

4-octan-3-yloxyphenol
CID 54268247
4-(2-hydroxynonadecylamino)phenol
CID 162495059
methanolate;nickel(3+);4-octylphenol
CID 159960852
2-[2-(4-hydroxyphenyl)sulfonylphenoxy]-N'-(4-pentoxyphenyl)dodecanehydrazide
CID 19742627
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388
N-tert-butyl-2-(4-butylphenoxy)pentan-1-amine
CID 83049497
2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid
CID 19070378
2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride
CID 4111218
4-[4-[3-[4-(4-propan-2-yloxyphenyl)sulfonylphenoxy]propoxy]phenyl]sulfonylphenol
CID 66718430
N-hydroxy-2-(4-pentan-3-yloxyphenyl)sulfonyloctanamide
CID 54510474
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-propylanilino)dodecan-2-yloxy]phenyl]sulfonylphenol?
The IUPAC name of 4-[4-[1-(4-propylanilino)dodecan-2-yloxy]phenyl]sulfonylphenol (CID 54217598) is 4-[4-[1-(4-propylanilino)dodecan-2-yloxy]phenyl]sulfonylphenol.
What is the SMILES notation for 4-[4-[1-(4-propylanilino)dodecan-2-yloxy]phenyl]sulfonylphenol?
The canonical SMILES for 4-[4-[1-(4-propylanilino)dodecan-2-yloxy]phenyl]sulfonylphenol is CCCCCCCCCCC(CNc1ccc(CCC)cc1)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[4-[1-(4-propylanilino)dodecan-2-yloxy]phenyl]sulfonylphenol?
The InChIKey is NXVASONURDPGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO4S/c1-3-5-6-7-8-9-10-11-13-31(26-34-28-16-14-27(12-4-2)15-17-28)38-30-20-24-33(25-21-30)39(36,37)32-22-18-29(35)19-23-32/h14-25,31,34-35H,3-13,26H2,1-2H3.
What are the key properties of 4-[4-[1-(4-propylanilino)dodecan-2-yloxy]phenyl]sulfonylphenol?
4-[4-[1-(4-propylanilino)dodecan-2-yloxy]phenyl]sulfonylphenol has a molecular weight of 551.79 g/mol, XLogP of 8.57, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-propylanilino)dodecan-2-yloxy]phenyl]sulfonylphenol is sourced from PubChem (CID 54217598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).