5-sulfonaphthalene-1-sulfonate

C10H7O6S2- — CID 3517121

IUPAC5-sulfonaphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-1
InChIKeyXTEGVFVZDVNBPF-UHFFFAOYSA-M
MW287.29 g/mol
LogP0.99
Rot. Bonds2

About 5-sulfonaphthalene-1-sulfonate

5-sulfonaphthalene-1-sulfonate (PubChem CID 3517121) has the molecular formula C10H7O6S2- and a molecular weight of 287.29 g/mol. Its IUPAC name is 5-sulfonaphthalene-1-sulfonate.

Molecular Properties

Compound Name5-sulfonaphthalene-1-sulfonate
PubChem CID3517121
Molecular FormulaC10H7O6S2-
Molecular Weight287.29 g/mol
Exact Mass286.97
IUPAC Name5-sulfonaphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-1
InChIKeyXTEGVFVZDVNBPF-UHFFFAOYSA-M
XLogP0.99
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
3-amino-5-sulfonaphthalene-1-sulfonate
CID 5143627
sodium;7-amino-5-sulfonaphthalene-1-sulfonate;hydride;hydron
CID 173209773
2,4-dichlorobenzenediazonium;5-sulfonaphthalene-1-sulfonate
CID 19908751
naphthalene-1-sulfonic acid
CID 158712346
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
5-azaniumylnaphthalene-1-sulfonate;hydrate
CID 139060322
sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid
CID 174624723
disodium;5-sulfonatonaphthalene-1-carboxylate
CID 160700903
5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate
CID 21424293
aluminum naphthalene-1-sulfonic acid
CID 19753639

Frequently Asked Questions

What is the IUPAC name of 5-sulfonaphthalene-1-sulfonate?
The IUPAC name of 5-sulfonaphthalene-1-sulfonate (CID 3517121) is 5-sulfonaphthalene-1-sulfonate.
What is the SMILES notation for 5-sulfonaphthalene-1-sulfonate?
The canonical SMILES for 5-sulfonaphthalene-1-sulfonate is O=S(=O)([O-])c1cccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 5-sulfonaphthalene-1-sulfonate?
The InChIKey is XTEGVFVZDVNBPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-1.
What are the key properties of 5-sulfonaphthalene-1-sulfonate?
5-sulfonaphthalene-1-sulfonate has a molecular weight of 287.29 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfonaphthalene-1-sulfonate is sourced from PubChem (CID 3517121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).