3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid

C24H41NO6S2 — CID 174438649

IUPAC3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)c1c(NC(C)=O)cccc1S(=O)(=O)O
InChIInChI=1S/C24H41NO6S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32(27,28)24-22(25-21(2)26)18-17-19-23(24)33(29,30)31/h17-19H,3-16,20H2,1-2H3,(H,25,26)(H,29,30,31)
InChIKeyNHBNAHLCRFBZCV-UHFFFAOYSA-N
MW503.73 g/mol
LogP6.15
Rot. Bonds18

About 3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid

3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid (PubChem CID 174438649) has the molecular formula C24H41NO6S2 and a molecular weight of 503.73 g/mol. Its IUPAC name is 3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid
PubChem CID174438649
Molecular FormulaC24H41NO6S2
Molecular Weight503.73 g/mol
Exact Mass503.24
IUPAC Name3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)c1c(NC(C)=O)cccc1S(=O)(=O)O
InChIInChI=1S/C24H41NO6S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32(27,28)24-22(25-21(2)26)18-17-19-23(24)33(29,30)31/h17-19H,3-16,20H2,1-2H3,(H,25,26)(H,29,30,31)
InChIKeyNHBNAHLCRFBZCV-UHFFFAOYSA-N
XLogP6.15
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid
CID 150641840
3-(hexylamino)-2-methylbenzenesulfonamide
CID 54866925
1-(2-methylsulfonylphenyl)-3-pentylurea
CID 47033227
3-hydroxy-2-nonanoylbenzenesulfonic acid
CID 140985001
N-[5-(hexylamino)-2-methylphenyl]acetamide
CID 43735857
2-ethylsulfonyl-N-heptylbenzamide
CID 46779028
2-[12-(octylamino)dodecyl]benzenesulfonic acid
CID 71371214

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid?
The IUPAC name of 3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid (CID 174438649) is 3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid.
What is the SMILES notation for 3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid?
The canonical SMILES for 3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid is CCCCCCCCCCCCCCCCS(=O)(=O)c1c(NC(C)=O)cccc1S(=O)(=O)O.
What is the InChIKey of 3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid?
The InChIKey is NHBNAHLCRFBZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO6S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32(27,28)24-22(25-21(2)26)18-17-19-23(24)33(29,30)31/h17-19H,3-16,20H2,1-2H3,(H,25,26)(H,29,30,31).
What are the key properties of 3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid?
3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid has a molecular weight of 503.73 g/mol, XLogP of 6.15, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid is sourced from PubChem (CID 174438649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).