2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene

C22H37F2NO2S — CID 174372553

IUPAC2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene
SMILESCCCCCCCCCCCCCCCCN(c1ccc(F)cc1F)S(=O)O
InChIInChI=1S/C22H37F2NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25(28(26)27)22-17-16-20(23)19-21(22)24/h16-17,19H,2-15,18H2,1H3,(H,26,27)
InChIKeyYXIWVQPFZNCJRP-UHFFFAOYSA-N
MW417.61 g/mol
LogP7.39
Rot. Bonds17

About 2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene

2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene (PubChem CID 174372553) has the molecular formula C22H37F2NO2S and a molecular weight of 417.61 g/mol. Its IUPAC name is 2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene.

Molecular Properties

Compound Name2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene
PubChem CID174372553
Molecular FormulaC22H37F2NO2S
Molecular Weight417.61 g/mol
Exact Mass417.25
IUPAC Name2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene
SMILESCCCCCCCCCCCCCCCCN(c1ccc(F)cc1F)S(=O)O
InChIInChI=1S/C22H37F2NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25(28(26)27)22-17-16-20(23)19-21(22)24/h16-17,19H,2-15,18H2,1H3,(H,26,27)
InChIKeyYXIWVQPFZNCJRP-UHFFFAOYSA-N
XLogP7.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.61
LogP ≤ 57.39
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 2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene?
The IUPAC name of 2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene (CID 174372553) is 2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene.
What is the SMILES notation for 2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene?
The canonical SMILES for 2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene is CCCCCCCCCCCCCCCCN(c1ccc(F)cc1F)S(=O)O.
What is the InChIKey of 2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene?
The InChIKey is YXIWVQPFZNCJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F2NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25(28(26)27)22-17-16-20(23)19-21(22)24/h16-17,19H,2-15,18H2,1H3,(H,26,27).
What are the key properties of 2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene?
2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene has a molecular weight of 417.61 g/mol, XLogP of 7.39, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene is sourced from PubChem (CID 174372553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).