4-[2-(octylamino)ethenyl]benzenesulfonic acid

C16H25NO3S — CID 175006193

IUPAC4-[2-(octylamino)ethenyl]benzenesulfonic acid
SMILESCCCCCCCCNC=Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H25NO3S/c1-2-3-4-5-6-7-13-17-14-12-15-8-10-16(11-9-15)21(18,19)20/h8-12,14,17H,2-7,13H2,1H3,(H,18,19,20)
InChIKeyRKIPVBXCNPPDOH-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.85
Rot. Bonds10

About 4-[2-(octylamino)ethenyl]benzenesulfonic acid

4-[2-(octylamino)ethenyl]benzenesulfonic acid (PubChem CID 175006193) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 4-[2-(octylamino)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(octylamino)ethenyl]benzenesulfonic acid
PubChem CID175006193
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name4-[2-(octylamino)ethenyl]benzenesulfonic acid
SMILESCCCCCCCCNC=Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H25NO3S/c1-2-3-4-5-6-7-13-17-14-12-15-8-10-16(11-9-15)21(18,19)20/h8-12,14,17H,2-7,13H2,1H3,(H,18,19,20)
InChIKeyRKIPVBXCNPPDOH-UHFFFAOYSA-N
XLogP3.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(heptadecylamino)methyl]benzenesulfonic acid
CID 23547340
benzenesulfonic acid;nonane
CID 158294552
N,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid
CID 146593126
4-heptacosylbenzenesulfonic acid
CID 101306334
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
CID 173355356
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
CID 100963290
N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
CID 138394865
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348

Frequently Asked Questions

What is the IUPAC name of 4-[2-(octylamino)ethenyl]benzenesulfonic acid?
The IUPAC name of 4-[2-(octylamino)ethenyl]benzenesulfonic acid (CID 175006193) is 4-[2-(octylamino)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(octylamino)ethenyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-(octylamino)ethenyl]benzenesulfonic acid is CCCCCCCCNC=Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-(octylamino)ethenyl]benzenesulfonic acid?
The InChIKey is RKIPVBXCNPPDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-2-3-4-5-6-7-13-17-14-12-15-8-10-16(11-9-15)21(18,19)20/h8-12,14,17H,2-7,13H2,1H3,(H,18,19,20).
What are the key properties of 4-[2-(octylamino)ethenyl]benzenesulfonic acid?
4-[2-(octylamino)ethenyl]benzenesulfonic acid has a molecular weight of 311.45 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(octylamino)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 175006193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).