disodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid

C18H16Na2O6S2+2 — CID 133065597

IUPACdisodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cc2ccccc2c(S(=O)(=O)O)c1CCc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C18H16O6S2.2Na/c19-25(20,21)17-12-14-8-4-5-9-15(14)18(26(22,23)24)16(17)11-10-13-6-2-1-3-7-13;;/h1-9,12H,10-11H2,(H,19,20,21)(H,22,23,24);;/q;2*+1
InChIKeyARGLDJXMOMAQEN-UHFFFAOYSA-N
MW438.43 g/mol
LogP-2.87
Rot. Bonds5

About disodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid

disodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid (PubChem CID 133065597) has the molecular formula C18H16Na2O6S2+2 and a molecular weight of 438.43 g/mol. Its IUPAC name is disodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Namedisodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid
PubChem CID133065597
Molecular FormulaC18H16Na2O6S2+2
Molecular Weight438.43 g/mol
Exact Mass438.02
IUPAC Namedisodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cc2ccccc2c(S(=O)(=O)O)c1CCc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C18H16O6S2.2Na/c19-25(20,21)17-12-14-8-4-5-9-15(14)18(26(22,23)24)16(17)11-10-13-6-2-1-3-7-13;;/h1-9,12H,10-11H2,(H,19,20,21)(H,22,23,24);;/q;2*+1
InChIKeyARGLDJXMOMAQEN-UHFFFAOYSA-N
XLogP-2.87
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 5-2.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dipropylnaphthalene-2-sulfonic acid
CID 101323866
acetic acid;naphthalene-1,2-disulfonic acid
CID 162339249
1-benzylnaphthalene-2-sulfonic acid
CID 20531531
CID 87740772
CID 87740772
3,4-dihexylnaphthalene-2-sulfonic acid
CID 101319395
2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid
CID 87211410
naphthalene-1-sulfonic acid
CID 158712346
disodium;hydride;naphthalene-1-sulfonic acid;sulfuric acid
CID 174856610
methanamine;naphthalene-1-sulfonic acid
CID 174421353
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
3,5-dinitro-4-(2-phenylethyl)benzenesulfonic acid
CID 175193188

Frequently Asked Questions

What is the IUPAC name of disodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid?
The IUPAC name of disodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid (CID 133065597) is disodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid.
What is the SMILES notation for disodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid?
The canonical SMILES for disodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid is O=S(=O)(O)c1cc2ccccc2c(S(=O)(=O)O)c1CCc1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid?
The InChIKey is ARGLDJXMOMAQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6S2.2Na/c19-25(20,21)17-12-14-8-4-5-9-15(14)18(26(22,23)24)16(17)11-10-13-6-2-1-3-7-13;;/h1-9,12H,10-11H2,(H,19,20,21)(H,22,23,24);;/q;2*+1.
What are the key properties of disodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid?
disodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid has a molecular weight of 438.43 g/mol, XLogP of -2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(2-phenylethyl)naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 133065597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).