3-methylnaphthalene-1,5-disulfonate

C11H8O6S2-2 — CID 58611257

IUPAC3-methylnaphthalene-1,5-disulfonate
SMILESCc1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1
InChIInChI=1S/C11H10O6S2/c1-7-5-9-8(11(6-7)19(15,16)17)3-2-4-10(9)18(12,13)14/h2-6H,1H3,(H,12,13,14)(H,15,16,17)/p-2
InChIKeyIDBURVRWKRXWBQ-UHFFFAOYSA-L
MW300.31 g/mol
LogP0.96
Rot. Bonds2

About 3-methylnaphthalene-1,5-disulfonate

3-methylnaphthalene-1,5-disulfonate (PubChem CID 58611257) has the molecular formula C11H8O6S2-2 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-methylnaphthalene-1,5-disulfonate.

Molecular Properties

Compound Name3-methylnaphthalene-1,5-disulfonate
PubChem CID58611257
Molecular FormulaC11H8O6S2-2
Molecular Weight300.31 g/mol
Exact Mass299.98
IUPAC Name3-methylnaphthalene-1,5-disulfonate
SMILESCc1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1
InChIInChI=1S/C11H10O6S2/c1-7-5-9-8(11(6-7)19(15,16)17)3-2-4-10(9)18(12,13)14/h2-6H,1H3,(H,12,13,14)(H,15,16,17)/p-2
InChIKeyIDBURVRWKRXWBQ-UHFFFAOYSA-L
XLogP0.96
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dilithium;3-methylnaphthalene-1,5-disulfonate
CID 140636726
3,5-dimethylnaphthalene-1-sulfonate;ethane
CID 54368356
tripotassium;naphthalene-1,3,5-trisulfonate
CID 22486367
3-methylnaphthalene-1-sulfonate
CID 59366561
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
sodium 7-methylnaphthalene-1-sulfonate
CID 101315116
3-nitronaphthalene-1,5-disulfonate
CID 56772282
5-sulfonaphthalene-1-sulfonate
CID 3517121
dipotassium;2-methylnaphthalene-1,5-disulfonate
CID 20739196
bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate
CID 139146077
5-azaniumylnaphthalene-1-sulfonate;hydrate
CID 139060322
3-amino-5-sulfonaphthalene-1-sulfonate
CID 5143627

Frequently Asked Questions

What is the IUPAC name of 3-methylnaphthalene-1,5-disulfonate?
The IUPAC name of 3-methylnaphthalene-1,5-disulfonate (CID 58611257) is 3-methylnaphthalene-1,5-disulfonate.
What is the SMILES notation for 3-methylnaphthalene-1,5-disulfonate?
The canonical SMILES for 3-methylnaphthalene-1,5-disulfonate is Cc1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1.
What is the InChIKey of 3-methylnaphthalene-1,5-disulfonate?
The InChIKey is IDBURVRWKRXWBQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H10O6S2/c1-7-5-9-8(11(6-7)19(15,16)17)3-2-4-10(9)18(12,13)14/h2-6H,1H3,(H,12,13,14)(H,15,16,17)/p-2.
What are the key properties of 3-methylnaphthalene-1,5-disulfonate?
3-methylnaphthalene-1,5-disulfonate has a molecular weight of 300.31 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylnaphthalene-1,5-disulfonate is sourced from PubChem (CID 58611257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).