[dodecyl(sulfino)amino]benzene

C18H31NO2S — CID 57109853

IUPAC[dodecyl(sulfino)amino]benzene
SMILESCCCCCCCCCCCCN(c1ccccc1)S(=O)O
InChIInChI=1S/C18H31NO2S/c1-2-3-4-5-6-7-8-9-10-14-17-19(22(20)21)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3,(H,20,21)
InChIKeyYCLDZZRGOFJQPM-UHFFFAOYSA-N
MW325.52 g/mol
LogP5.55
Rot. Bonds13

About [dodecyl(sulfino)amino]benzene

[dodecyl(sulfino)amino]benzene (PubChem CID 57109853) has the molecular formula C18H31NO2S and a molecular weight of 325.52 g/mol. Its IUPAC name is [dodecyl(sulfino)amino]benzene.

Molecular Properties

Compound Name[dodecyl(sulfino)amino]benzene
PubChem CID57109853
Molecular FormulaC18H31NO2S
Molecular Weight325.52 g/mol
Exact Mass325.21
IUPAC Name[dodecyl(sulfino)amino]benzene
SMILESCCCCCCCCCCCCN(c1ccccc1)S(=O)O
InChIInChI=1S/C18H31NO2S/c1-2-3-4-5-6-7-8-9-10-14-17-19(22(20)21)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3,(H,20,21)
InChIKeyYCLDZZRGOFJQPM-UHFFFAOYSA-N
XLogP5.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [dodecyl(sulfino)amino]benzene?
The IUPAC name of [dodecyl(sulfino)amino]benzene (CID 57109853) is [dodecyl(sulfino)amino]benzene.
What is the SMILES notation for [dodecyl(sulfino)amino]benzene?
The canonical SMILES for [dodecyl(sulfino)amino]benzene is CCCCCCCCCCCCN(c1ccccc1)S(=O)O.
What is the InChIKey of [dodecyl(sulfino)amino]benzene?
The InChIKey is YCLDZZRGOFJQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2S/c1-2-3-4-5-6-7-8-9-10-14-17-19(22(20)21)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3,(H,20,21).
What are the key properties of [dodecyl(sulfino)amino]benzene?
[dodecyl(sulfino)amino]benzene has a molecular weight of 325.52 g/mol, XLogP of 5.55, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [dodecyl(sulfino)amino]benzene is sourced from PubChem (CID 57109853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).