2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid

C22H37NO5S — CID 90967618

IUPAC2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid
SMILESCCCCCCCC(=O)NC(CCCCC)CCc1cccc(S(=O)(=O)O)c1O
InChIInChI=1S/C22H37NO5S/c1-3-5-7-8-10-15-21(24)23-19(13-9-6-4-2)17-16-18-12-11-14-20(22(18)25)29(26,27)28/h11-12,14,19,25H,3-10,13,15-17H2,1-2H3,(H,23,24)(H,26,27,28)
InChIKeyACACNOPSUITIHC-UHFFFAOYSA-N
MW427.61 g/mol
LogP5.00
Rot. Bonds15

About 2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid

2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid (PubChem CID 90967618) has the molecular formula C22H37NO5S and a molecular weight of 427.61 g/mol. Its IUPAC name is 2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid
PubChem CID90967618
Molecular FormulaC22H37NO5S
Molecular Weight427.61 g/mol
Exact Mass427.24
IUPAC Name2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid
SMILESCCCCCCCC(=O)NC(CCCCC)CCc1cccc(S(=O)(=O)O)c1O
InChIInChI=1S/C22H37NO5S/c1-3-5-7-8-10-15-21(24)23-19(13-9-6-4-2)17-16-18-12-11-14-20(22(18)25)29(26,27)28/h11-12,14,19,25H,3-10,13,15-17H2,1-2H3,(H,23,24)(H,26,27,28)
InChIKeyACACNOPSUITIHC-UHFFFAOYSA-N
XLogP5.00
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-hydroxy-3-octadecylbenzenesulfonic acid
CID 20563300
3-ethyl-2-hydroxybenzenesulfonic acid
CID 19033634
2-hydroxy-3-nonanoylbenzenesulfonic acid
CID 54105726
3-hydroxy-2-nonanoylbenzenesulfonic acid
CID 140985001
2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid
CID 175084726
1-N',7-N'-bis(3-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307247
3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide
CID 101307139
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid?
The IUPAC name of 2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid (CID 90967618) is 2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid?
The canonical SMILES for 2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid is CCCCCCCC(=O)NC(CCCCC)CCc1cccc(S(=O)(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid?
The InChIKey is ACACNOPSUITIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO5S/c1-3-5-7-8-10-15-21(24)23-19(13-9-6-4-2)17-16-18-12-11-14-20(22(18)25)29(26,27)28/h11-12,14,19,25H,3-10,13,15-17H2,1-2H3,(H,23,24)(H,26,27,28).
What are the key properties of 2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid?
2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid has a molecular weight of 427.61 g/mol, XLogP of 5.00, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[3-(octanoylamino)octyl]benzenesulfonic acid is sourced from PubChem (CID 90967618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).