1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene

C12H19NO5S — CID 87875685

IUPAC1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene
SMILESCCCCCCc1ccc(S(=O)(=O)[N+]([O-])(O)O)cc1
InChIInChI=1S/C12H19NO5S/c1-2-3-4-5-6-11-7-9-12(10-8-11)19(17,18)13(14,15)16/h7-10,14-15H,2-6H2,1H3
InChIKeyIEDFISBITZEQIL-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.59
Rot. Bonds7

About 1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene

1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene (PubChem CID 87875685) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene.

Molecular Properties

Compound Name1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene
PubChem CID87875685
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene
SMILESCCCCCCc1ccc(S(=O)(=O)[N+]([O-])(O)O)cc1
InChIInChI=1S/C12H19NO5S/c1-2-3-4-5-6-11-7-9-12(10-8-11)19(17,18)13(14,15)16/h7-10,14-15H,2-6H2,1H3
InChIKeyIEDFISBITZEQIL-UHFFFAOYSA-N
XLogP2.59
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
azanium 4-tridecylbenzenesulfonate
CID 22833410
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
zinc bis(4-undecylbenzenesulfonate)
CID 101317785

Frequently Asked Questions

What is the IUPAC name of 1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene?
The IUPAC name of 1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene (CID 87875685) is 1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene.
What is the SMILES notation for 1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene?
The canonical SMILES for 1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene is CCCCCCc1ccc(S(=O)(=O)[N+]([O-])(O)O)cc1.
What is the InChIKey of 1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene?
The InChIKey is IEDFISBITZEQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-2-3-4-5-6-11-7-9-12(10-8-11)19(17,18)13(14,15)16/h7-10,14-15H,2-6H2,1H3.
What are the key properties of 1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene?
1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene has a molecular weight of 289.35 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene is sourced from PubChem (CID 87875685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).