2-[4-(prop-2-enylsulfonylamino)phenoxy]tetradecanoic acid

C23H37NO5S — CID 71322696

IUPAC2-[4-(prop-2-enylsulfonylamino)phenoxy]tetradecanoic acid
SMILESC=CCS(=O)(=O)Nc1ccc(OC(CCCCCCCCCCCC)C(=O)O)cc1
InChIInChI=1S/C23H37NO5S/c1-3-5-6-7-8-9-10-11-12-13-14-22(23(25)26)29-21-17-15-20(16-18-21)24-30(27,28)19-4-2/h4,15-18,22,24H,2-3,5-14,19H2,1H3,(H,25,26)
InChIKeyRVWMPRDMSYIMON-UHFFFAOYSA-N
MW439.62 g/mol
LogP5.76
Rot. Bonds18

About 2-[4-(prop-2-enylsulfonylamino)phenoxy]tetradecanoic acid

2-[4-(prop-2-enylsulfonylamino)phenoxy]tetradecanoic acid (PubChem CID 71322696) has the molecular formula C23H37NO5S and a molecular weight of 439.62 g/mol. Its IUPAC name is 2-[4-(prop-2-enylsulfonylamino)phenoxy]tetradecanoic acid.

Molecular Properties

Compound Name2-[4-(prop-2-enylsulfonylamino)phenoxy]tetradecanoic acid
PubChem CID71322696
Molecular FormulaC23H37NO5S
Molecular Weight439.62 g/mol
Exact Mass439.24
IUPAC Name2-[4-(prop-2-enylsulfonylamino)phenoxy]tetradecanoic acid
SMILESC=CCS(=O)(=O)Nc1ccc(OC(CCCCCCCCCCCC)C(=O)O)cc1
InChIInChI=1S/C23H37NO5S/c1-3-5-6-7-8-9-10-11-12-13-14-22(23(25)26)29-21-17-15-20(16-18-21)24-30(27,28)19-4-2/h4,15-18,22,24H,2-3,5-14,19H2,1H3,(H,25,26)
InChIKeyRVWMPRDMSYIMON-UHFFFAOYSA-N
XLogP5.76
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(1-carboxydecoxy)benzoic acid
CID 23304106
2-ethylhexyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate
CID 54329034
2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid
CID 19070378
2-(4-hexanoylphenoxy)decanoic acid
CID 56969633
N-(4-methoxyphenyl)prop-2-ene-1-sulfonamide
CID 778782
(2R)-2-phenoxyhexanoic acid
CID 71401043
methyl (2R)-2-(4-acetamidophenoxy)tetradecanoate
CID 98093426
sodium 2-phenoxyoctadecanoate
CID 141463853
(2R)-2-(4-propan-2-ylphenoxy)hexanoic acid
CID 124564856
potassium 2-phenoxyundecanoate
CID 70350230
2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid
CID 54239066
ethyl 2-phenoxydecanoate
CID 101000092

Frequently Asked Questions

What is the IUPAC name of 2-[4-(prop-2-enylsulfonylamino)phenoxy]tetradecanoic acid?
The IUPAC name of 2-[4-(prop-2-enylsulfonylamino)phenoxy]tetradecanoic acid (CID 71322696) is 2-[4-(prop-2-enylsulfonylamino)phenoxy]tetradecanoic acid.
What is the SMILES notation for 2-[4-(prop-2-enylsulfonylamino)phenoxy]tetradecanoic acid?
The canonical SMILES for 2-[4-(prop-2-enylsulfonylamino)phenoxy]tetradecanoic acid is C=CCS(=O)(=O)Nc1ccc(OC(CCCCCCCCCCCC)C(=O)O)cc1.
What is the InChIKey of 2-[4-(prop-2-enylsulfonylamino)phenoxy]tetradecanoic acid?
The InChIKey is RVWMPRDMSYIMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO5S/c1-3-5-6-7-8-9-10-11-12-13-14-22(23(25)26)29-21-17-15-20(16-18-21)24-30(27,28)19-4-2/h4,15-18,22,24H,2-3,5-14,19H2,1H3,(H,25,26).
What are the key properties of 2-[4-(prop-2-enylsulfonylamino)phenoxy]tetradecanoic acid?
2-[4-(prop-2-enylsulfonylamino)phenoxy]tetradecanoic acid has a molecular weight of 439.62 g/mol, XLogP of 5.76, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(prop-2-enylsulfonylamino)phenoxy]tetradecanoic acid is sourced from PubChem (CID 71322696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).