sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride

C12H13NaO4S — CID 173109617

IUPACsodium;4-ethoxynaphthalene-1-sulfonic acid;hydride
SMILESCCOc1ccc(S(=O)(=O)O)c2ccccc12.[H-].[Na+]
InChIInChI=1S/C12H12O4S.Na.H/c1-2-16-11-7-8-12(17(13,14)15)10-6-4-3-5-9(10)11;;/h3-8H,2H2,1H3,(H,13,14,15);;/q;+1;-1
InChIKeyKHEDRZFYHHTHSI-UHFFFAOYSA-N
MW276.29 g/mol
LogP-0.40
Rot. Bonds3

About sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride

sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride (PubChem CID 173109617) has the molecular formula C12H13NaO4S and a molecular weight of 276.29 g/mol. Its IUPAC name is sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;4-ethoxynaphthalene-1-sulfonic acid;hydride
PubChem CID173109617
Molecular FormulaC12H13NaO4S
Molecular Weight276.29 g/mol
Exact Mass276.04
IUPAC Namesodium;4-ethoxynaphthalene-1-sulfonic acid;hydride
SMILESCCOc1ccc(S(=O)(=O)O)c2ccccc12.[H-].[Na+]
InChIInChI=1S/C12H12O4S.Na.H/c1-2-16-11-7-8-12(17(13,14)15)10-6-4-3-5-9(10)11;;/h3-8H,2H2,1H3,(H,13,14,15);;/q;+1;-1
InChIKeyKHEDRZFYHHTHSI-UHFFFAOYSA-N
XLogP-0.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.40
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

4-ethoxy-N-ethylnaphthalene-1-sulfonamide
CID 2235792
N-tert-butyl-4-ethoxynaphthalene-1-sulfonamide
CID 66485755
8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate
CID 45157436
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
N-(4-aminobutyl)-4-ethoxynaphthalene-1-sulfonamide
CID 120583247
4-ethoxy-N-(2-methylphenyl)naphthalene-1-sulfonamide
CID 165435904
N-cyclobutyl-4-ethoxynaphthalene-1-sulfonamide
CID 172880543
disodium;hydride;naphthalene-1-sulfonic acid;sulfuric acid
CID 174856610
(2S,6S)-1-(4-ethoxynaphthalen-1-yl)sulfonyl-2,6-dimethylpiperidine
CID 748027
4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 15258357
5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid
CID 140915815
2-[4-[(4-ethoxynaphthalen-1-yl)sulfonylamino]phenyl]acetate
CID 5046040

Frequently Asked Questions

What is the IUPAC name of sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride?
The IUPAC name of sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride (CID 173109617) is sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride?
The canonical SMILES for sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride is CCOc1ccc(S(=O)(=O)O)c2ccccc12.[H-].[Na+].
What is the InChIKey of sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride?
The InChIKey is KHEDRZFYHHTHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S.Na.H/c1-2-16-11-7-8-12(17(13,14)15)10-6-4-3-5-9(10)11;;/h3-8H,2H2,1H3,(H,13,14,15);;/q;+1;-1.
What are the key properties of sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride?
sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride has a molecular weight of 276.29 g/mol, XLogP of -0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride is sourced from PubChem (CID 173109617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).