sodium;butane;naphthalene-1-sulfonic acid

C14H17NaO3S — CID 162256815

IUPACsodium;butane;naphthalene-1-sulfonic acid
SMILESC[CH-]CC.O=S(=O)(O)c1cccc2ccccc12.[Na+]
InChIInChI=1S/C10H8O3S.C4H9.Na/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-3-4-2;/h1-7H,(H,11,12,13);3H,4H2,1-2H3;/q;-1;+1
InChIKeyOAGNFQFUSBBATN-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.71
Rot. Bonds2

About sodium;butane;naphthalene-1-sulfonic acid

sodium;butane;naphthalene-1-sulfonic acid (PubChem CID 162256815) has the molecular formula C14H17NaO3S and a molecular weight of 288.34 g/mol. Its IUPAC name is sodium;butane;naphthalene-1-sulfonic acid.

Molecular Properties

Compound Namesodium;butane;naphthalene-1-sulfonic acid
PubChem CID162256815
Molecular FormulaC14H17NaO3S
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Namesodium;butane;naphthalene-1-sulfonic acid
SMILESC[CH-]CC.O=S(=O)(O)c1cccc2ccccc12.[Na+]
InChIInChI=1S/C10H8O3S.C4H9.Na/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-3-4-2;/h1-7H,(H,11,12,13);3H,4H2,1-2H3;/q;-1;+1
InChIKeyOAGNFQFUSBBATN-UHFFFAOYSA-N
XLogP0.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

naphthalene-1-sulfonic acid
CID 158712346
methanamine;naphthalene-1-sulfonic acid
CID 174421353
disodium;hydride;naphthalene-1-sulfonic acid;sulfuric acid
CID 174856610
CID 87877281
CID 87877281
aluminum naphthalene-1-sulfonic acid
CID 19753639
naphthalene-1-sulfonic acid;propan-2-one
CID 159625116
lithium;hydride;naphthalene-1-sulfonic acid;hydrate
CID 173436914
potassium;hydride;naphthalene-1-sulfonic acid
CID 173036389
bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid
CID 87267180
CID 87599032
CID 87599032
sodium;naphthalene-1-sulfonic acid;nonane
CID 159063817
naphthalene-1-sulfonic acid;phosphoric acid
CID 157288901

Frequently Asked Questions

What is the IUPAC name of sodium;butane;naphthalene-1-sulfonic acid?
The IUPAC name of sodium;butane;naphthalene-1-sulfonic acid (CID 162256815) is sodium;butane;naphthalene-1-sulfonic acid.
What is the SMILES notation for sodium;butane;naphthalene-1-sulfonic acid?
The canonical SMILES for sodium;butane;naphthalene-1-sulfonic acid is C[CH-]CC.O=S(=O)(O)c1cccc2ccccc12.[Na+].
What is the InChIKey of sodium;butane;naphthalene-1-sulfonic acid?
The InChIKey is OAGNFQFUSBBATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S.C4H9.Na/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-3-4-2;/h1-7H,(H,11,12,13);3H,4H2,1-2H3;/q;-1;+1.
What are the key properties of sodium;butane;naphthalene-1-sulfonic acid?
sodium;butane;naphthalene-1-sulfonic acid has a molecular weight of 288.34 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butane;naphthalene-1-sulfonic acid is sourced from PubChem (CID 162256815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).