[4-(octadec-9-enylamino)phenoxy]methanesulfonic acid

C25H43NO4S — CID 154161011

IUPAC[4-(octadec-9-enylamino)phenoxy]methanesulfonic acid
SMILESCCCCCCCCC=CCCCCCCCCNc1ccc(OCS(=O)(=O)O)cc1
InChIInChI=1S/C25H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-24-18-20-25(21-19-24)30-23-31(27,28)29/h9-10,18-21,26H,2-8,11-17,22-23H2,1H3,(H,27,28,29)
InChIKeyXOSWYIYVTVRFGU-UHFFFAOYSA-N
MW453.69 g/mol
LogP7.36
Rot. Bonds20

About [4-(octadec-9-enylamino)phenoxy]methanesulfonic acid

[4-(octadec-9-enylamino)phenoxy]methanesulfonic acid (PubChem CID 154161011) has the molecular formula C25H43NO4S and a molecular weight of 453.69 g/mol. Its IUPAC name is [4-(octadec-9-enylamino)phenoxy]methanesulfonic acid.

Molecular Properties

Compound Name[4-(octadec-9-enylamino)phenoxy]methanesulfonic acid
PubChem CID154161011
Molecular FormulaC25H43NO4S
Molecular Weight453.69 g/mol
Exact Mass453.29
IUPAC Name[4-(octadec-9-enylamino)phenoxy]methanesulfonic acid
SMILESCCCCCCCCC=CCCCCCCCCNc1ccc(OCS(=O)(=O)O)cc1
InChIInChI=1S/C25H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-24-18-20-25(21-19-24)30-23-31(27,28)29/h9-10,18-21,26H,2-8,11-17,22-23H2,1H3,(H,27,28,29)
InChIKeyXOSWYIYVTVRFGU-UHFFFAOYSA-N
XLogP7.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.69
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate
CID 88697998
4-(icosa-5,8,11,14-tetraenylamino)phenol
CID 66995755
4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid
CID 6437235
3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid
CID 54256501
CID 170845045
CID 170845045
3-[4-(hexylamino)phenoxy]propanamide
CID 43676527
ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate
CID 57184227
2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid
CID 157138630
N-hexyl-4-(2-phenoxyethoxy)aniline
CID 54799916
4-butoxy-N-butylaniline
CID 15112153

Frequently Asked Questions

What is the IUPAC name of [4-(octadec-9-enylamino)phenoxy]methanesulfonic acid?
The IUPAC name of [4-(octadec-9-enylamino)phenoxy]methanesulfonic acid (CID 154161011) is [4-(octadec-9-enylamino)phenoxy]methanesulfonic acid.
What is the SMILES notation for [4-(octadec-9-enylamino)phenoxy]methanesulfonic acid?
The canonical SMILES for [4-(octadec-9-enylamino)phenoxy]methanesulfonic acid is CCCCCCCCC=CCCCCCCCCNc1ccc(OCS(=O)(=O)O)cc1.
What is the InChIKey of [4-(octadec-9-enylamino)phenoxy]methanesulfonic acid?
The InChIKey is XOSWYIYVTVRFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-24-18-20-25(21-19-24)30-23-31(27,28)29/h9-10,18-21,26H,2-8,11-17,22-23H2,1H3,(H,27,28,29).
What are the key properties of [4-(octadec-9-enylamino)phenoxy]methanesulfonic acid?
[4-(octadec-9-enylamino)phenoxy]methanesulfonic acid has a molecular weight of 453.69 g/mol, XLogP of 7.36, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(octadec-9-enylamino)phenoxy]methanesulfonic acid is sourced from PubChem (CID 154161011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).