sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate

C20H30NNaO6S — CID 23682249

IUPACsodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate
SMILESCCCCCCCCC(=O)NCCCCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H31NO6S.Na/c1-2-3-4-5-6-7-10-19(22)21-16-9-8-11-20(23)27-17-12-14-18(15-13-17)28(24,25)26;/h12-15H,2-11,16H2,1H3,(H,21,22)(H,24,25,26);/q;+1/p-1
InChIKeyIMBUJRYAOYZMTN-UHFFFAOYSA-M
MW435.52 g/mol
LogP0.54
Rot. Bonds14

About sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate

sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate (PubChem CID 23682249) has the molecular formula C20H30NNaO6S and a molecular weight of 435.52 g/mol. Its IUPAC name is sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate
PubChem CID23682249
Molecular FormulaC20H30NNaO6S
Molecular Weight435.52 g/mol
Exact Mass435.17
IUPAC Namesodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate
SMILESCCCCCCCCC(=O)NCCCCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H31NO6S.Na/c1-2-3-4-5-6-7-10-19(22)21-16-9-8-11-20(23)27-17-12-14-18(15-13-17)28(24,25)26;/h12-15H,2-11,16H2,1H3,(H,21,22)(H,24,25,26);/q;+1/p-1
InChIKeyIMBUJRYAOYZMTN-UHFFFAOYSA-M
XLogP0.54
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
phenyl 6-(decanoylamino)hexanoate;sulfuric acid
CID 23211099
sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate
CID 110193239
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
4-hexanoyloxybenzenesulfonic acid
CID 12010409
sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate
CID 21129186
disodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate
CID 161171783
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329
3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid
CID 57255329

Frequently Asked Questions

What is the IUPAC name of sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate?
The IUPAC name of sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate (CID 23682249) is sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate.
What is the SMILES notation for sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate?
The canonical SMILES for sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate is CCCCCCCCC(=O)NCCCCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate?
The InChIKey is IMBUJRYAOYZMTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H31NO6S.Na/c1-2-3-4-5-6-7-10-19(22)21-16-9-8-11-20(23)27-17-12-14-18(15-13-17)28(24,25)26;/h12-15H,2-11,16H2,1H3,(H,21,22)(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate?
sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate has a molecular weight of 435.52 g/mol, XLogP of 0.54, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate is sourced from PubChem (CID 23682249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).