5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid

C25H43NO4S — CID 6437235

IUPAC5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid
SMILESCCCCCCCC/C=C/CCCCCCCCNc1ccc(OC)cc1S(=O)(=O)O
InChIInChI=1S/C25H43NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-24-20-19-23(30-2)22-25(24)31(27,28)29/h10-11,19-20,22,26H,3-9,12-18,21H2,1-2H3,(H,27,28,29)/b11-10+
InChIKeyCLYCOKSLBZVDGR-ZHACJKMWSA-N
MW453.69 g/mol
LogP7.39
Rot. Bonds19

About 5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid

5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid (PubChem CID 6437235) has the molecular formula C25H43NO4S and a molecular weight of 453.69 g/mol. Its IUPAC name is 5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid
PubChem CID6437235
Molecular FormulaC25H43NO4S
Molecular Weight453.69 g/mol
Exact Mass453.29
IUPAC Name5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid
SMILESCCCCCCCC/C=C/CCCCCCCCNc1ccc(OC)cc1S(=O)(=O)O
InChIInChI=1S/C25H43NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-24-20-19-23(30-2)22-25(24)31(27,28)29/h10-11,19-20,22,26H,3-9,12-18,21H2,1-2H3,(H,27,28,29)/b11-10+
InChIKeyCLYCOKSLBZVDGR-ZHACJKMWSA-N
XLogP7.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.69
LogP ≤ 57.39
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

CID 170845045
CID 170845045
4-methoxy-2-methyl-N-nonylaniline
CID 63492120
[4-(octadec-9-enylamino)phenoxy]methanesulfonic acid
CID 154161011
2,4-dimethoxy-N-pentylaniline
CID 28570496
N-heptyl-2,5-dimethoxybenzenesulfonamide
CID 19681274
2,5-dimethoxy-N-octylbenzenesulfonamide
CID 19681340
2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid
CID 141223658
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid
CID 121003501
2-(octadec-9-enylamino)benzoic acid
CID 54408716
4-(hexadec-4-enylamino)-3-methylbenzoic acid
CID 54038503
4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid
CID 20536479

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid?
The IUPAC name of 5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid (CID 6437235) is 5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid.
What is the SMILES notation for 5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid?
The canonical SMILES for 5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid is CCCCCCCC/C=C/CCCCCCCCNc1ccc(OC)cc1S(=O)(=O)O.
What is the InChIKey of 5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid?
The InChIKey is CLYCOKSLBZVDGR-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H43NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-24-20-19-23(30-2)22-25(24)31(27,28)29/h10-11,19-20,22,26H,3-9,12-18,21H2,1-2H3,(H,27,28,29)/b11-10+.
What are the key properties of 5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid?
5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid has a molecular weight of 453.69 g/mol, XLogP of 7.39, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid is sourced from PubChem (CID 6437235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).