2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid

C22H35NO6S — CID 21226520

IUPAC2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid
SMILESCCCCCCCCCC(=O)NCCCCCC(=O)Oc1ccccc1S(=O)(=O)O
InChIInChI=1S/C22H35NO6S/c1-2-3-4-5-6-7-9-16-21(24)23-18-13-8-10-17-22(25)29-19-14-11-12-15-20(19)30(26,27)28/h11-12,14-15H,2-10,13,16-18H2,1H3,(H,23,24)(H,26,27,28)
InChIKeyGOKVKLCCWGRQJV-UHFFFAOYSA-N
MW441.59 g/mol
LogP4.66
Rot. Bonds16

About 2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid

2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid (PubChem CID 21226520) has the molecular formula C22H35NO6S and a molecular weight of 441.59 g/mol. Its IUPAC name is 2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid.

Molecular Properties

Compound Name2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid
PubChem CID21226520
Molecular FormulaC22H35NO6S
Molecular Weight441.59 g/mol
Exact Mass441.22
IUPAC Name2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid
SMILESCCCCCCCCCC(=O)NCCCCCC(=O)Oc1ccccc1S(=O)(=O)O
InChIInChI=1S/C22H35NO6S/c1-2-3-4-5-6-7-9-16-21(24)23-18-13-8-10-17-22(25)29-19-14-11-12-15-20(19)30(26,27)28/h11-12,14-15H,2-10,13,16-18H2,1H3,(H,23,24)(H,26,27,28)
InChIKeyGOKVKLCCWGRQJV-UHFFFAOYSA-N
XLogP4.66
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 6-(decanoylamino)hexanoate;sulfuric acid
CID 23211099
(2-aminooxysulfonylphenyl) nonanoate
CID 150424183
3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid
CID 57255329
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329
sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate
CID 23682249
(2,2-dioxo-1,3,2λ6-benzodioxathiol-4-yl) 6-(decanoylamino)hexanoate
CID 141057477
6-(decylamino)-6-oxohexaneperoxoic acid
CID 159894455
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
2-(2-methyloctanoyloxy)benzenesulfonic acid
CID 22639146

Frequently Asked Questions

What is the IUPAC name of 2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid?
The IUPAC name of 2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid (CID 21226520) is 2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid.
What is the SMILES notation for 2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid?
The canonical SMILES for 2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid is CCCCCCCCCC(=O)NCCCCCC(=O)Oc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid?
The InChIKey is GOKVKLCCWGRQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6S/c1-2-3-4-5-6-7-9-16-21(24)23-18-13-8-10-17-22(25)29-19-14-11-12-15-20(19)30(26,27)28/h11-12,14-15H,2-10,13,16-18H2,1H3,(H,23,24)(H,26,27,28).
What are the key properties of 2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid?
2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid has a molecular weight of 441.59 g/mol, XLogP of 4.66, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(decanoylamino)hexanoyloxy]benzenesulfonic acid is sourced from PubChem (CID 21226520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).