5-azaniumylnaphthalene-1-sulfonate;hydrate

C10H11NO4S — CID 139060322

IUPAC5-azaniumylnaphthalene-1-sulfonate;hydrate
SMILESO.[NH3+]c1cccc2c(S(=O)(=O)[O-])cccc12
InChIInChI=1S/C10H9NO3S.H2O/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14;/h1-6H,11H2,(H,12,13,14);1H2
InChIKeyCYIJBWCHHUJKDM-UHFFFAOYSA-N
MW241.27 g/mol
LogP-0.21
Rot. Bonds1

About 5-azaniumylnaphthalene-1-sulfonate;hydrate

5-azaniumylnaphthalene-1-sulfonate;hydrate (PubChem CID 139060322) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 5-azaniumylnaphthalene-1-sulfonate;hydrate.

Molecular Properties

Compound Name5-azaniumylnaphthalene-1-sulfonate;hydrate
PubChem CID139060322
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name5-azaniumylnaphthalene-1-sulfonate;hydrate
SMILESO.[NH3+]c1cccc2c(S(=O)(=O)[O-])cccc12
InChIInChI=1S/C10H9NO3S.H2O/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14;/h1-6H,11H2,(H,12,13,14);1H2
InChIKeyCYIJBWCHHUJKDM-UHFFFAOYSA-N
XLogP-0.21
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate
CID 139146077
5-sulfonaphthalene-1-sulfonate
CID 3517121
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
tripotassium;naphthalene-1,3,5-trisulfonate
CID 22486367
dilithium;3-methylnaphthalene-1,5-disulfonate
CID 140636726
3-methylnaphthalene-1,5-disulfonate
CID 58611257
disodium;5-sulfonatonaphthalene-1-carboxylate
CID 160700903
dipotassium;2-methylnaphthalene-1,5-disulfonate
CID 20739196
disodium;anthracene-1,5-disulfonate
CID 87786614
tripotassium;benzene-1,2,3-trisulfonate
CID 139908271
3-nitronaphthalene-1,5-disulfonate
CID 56772282
bis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate
CID 140766386

Frequently Asked Questions

What is the IUPAC name of 5-azaniumylnaphthalene-1-sulfonate;hydrate?
The IUPAC name of 5-azaniumylnaphthalene-1-sulfonate;hydrate (CID 139060322) is 5-azaniumylnaphthalene-1-sulfonate;hydrate.
What is the SMILES notation for 5-azaniumylnaphthalene-1-sulfonate;hydrate?
The canonical SMILES for 5-azaniumylnaphthalene-1-sulfonate;hydrate is O.[NH3+]c1cccc2c(S(=O)(=O)[O-])cccc12.
What is the InChIKey of 5-azaniumylnaphthalene-1-sulfonate;hydrate?
The InChIKey is CYIJBWCHHUJKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S.H2O/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14;/h1-6H,11H2,(H,12,13,14);1H2.
What are the key properties of 5-azaniumylnaphthalene-1-sulfonate;hydrate?
5-azaniumylnaphthalene-1-sulfonate;hydrate has a molecular weight of 241.27 g/mol, XLogP of -0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azaniumylnaphthalene-1-sulfonate;hydrate is sourced from PubChem (CID 139060322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).