4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid

C22H35NO6S — CID 21129187

IUPAC4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid
SMILESCCCCCCCC(=O)N(C)CCCCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H35NO6S/c1-3-4-5-6-9-12-21(24)23(2)18-11-8-7-10-13-22(25)29-19-14-16-20(17-15-19)30(26,27)28/h14-17H,3-13,18H2,1-2H3,(H,26,27,28)
InChIKeyXKEIALPCDHWBHV-UHFFFAOYSA-N
MW441.59 g/mol
LogP4.61
Rot. Bonds15

About 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid

4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid (PubChem CID 21129187) has the molecular formula C22H35NO6S and a molecular weight of 441.59 g/mol. Its IUPAC name is 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid.

Molecular Properties

Compound Name4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid
PubChem CID21129187
Molecular FormulaC22H35NO6S
Molecular Weight441.59 g/mol
Exact Mass441.22
IUPAC Name4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid
SMILESCCCCCCCC(=O)N(C)CCCCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H35NO6S/c1-3-4-5-6-9-12-21(24)23(2)18-11-8-7-10-13-22(25)29-19-14-16-20(17-15-19)30(26,27)28/h14-17H,3-13,18H2,1-2H3,(H,26,27,28)
InChIKeyXKEIALPCDHWBHV-UHFFFAOYSA-N
XLogP4.61
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
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

sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate
CID 21129186
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
4-hexanoyloxybenzenesulfonic acid
CID 12010409
disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid
CID 173245085
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
4-triacont-4-enoyloxybenzenesulfonic acid
CID 56612759
4-tridec-4-enoyloxybenzenesulfonic acid
CID 56624036
4-pentacos-4-enoyloxybenzenesulfonic acid
CID 56613888
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388
4-(7-methyloctanoyloxy)benzenesulfonic acid
CID 11012475
N-methyl-N-octylheptacosanamide
CID 87394998

Frequently Asked Questions

What is the IUPAC name of 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid?
The IUPAC name of 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid (CID 21129187) is 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid.
What is the SMILES notation for 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid?
The canonical SMILES for 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid is CCCCCCCC(=O)N(C)CCCCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid?
The InChIKey is XKEIALPCDHWBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6S/c1-3-4-5-6-9-12-21(24)23(2)18-11-8-7-10-13-22(25)29-19-14-16-20(17-15-19)30(26,27)28/h14-17H,3-13,18H2,1-2H3,(H,26,27,28).
What are the key properties of 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid?
4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid has a molecular weight of 441.59 g/mol, XLogP of 4.61, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid is sourced from PubChem (CID 21129187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).