disodium;7-methylnaphthalene-1,3-disulfonate

C11H8Na2O6S2 — CID 20739188

IUPACdisodium;7-methylnaphthalene-1,3-disulfonate
SMILESCc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1.[Na+].[Na+]
InChIInChI=1S/C11H10O6S2.2Na/c1-7-2-3-8-5-9(18(12,13)14)6-11(10(8)4-7)19(15,16)17;;/h2-6H,1H3,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2
InChIKeyHVAZYFPLNGTDCD-UHFFFAOYSA-L
MW346.29 g/mol
LogP-5.04
Rot. Bonds2

About disodium;7-methylnaphthalene-1,3-disulfonate

disodium;7-methylnaphthalene-1,3-disulfonate (PubChem CID 20739188) has the molecular formula C11H8Na2O6S2 and a molecular weight of 346.29 g/mol. Its IUPAC name is disodium;7-methylnaphthalene-1,3-disulfonate.

Molecular Properties

Compound Namedisodium;7-methylnaphthalene-1,3-disulfonate
PubChem CID20739188
Molecular FormulaC11H8Na2O6S2
Molecular Weight346.29 g/mol
Exact Mass345.96
IUPAC Namedisodium;7-methylnaphthalene-1,3-disulfonate
SMILESCc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1.[Na+].[Na+]
InChIInChI=1S/C11H10O6S2.2Na/c1-7-2-3-8-5-9(18(12,13)14)6-11(10(8)4-7)19(15,16)17;;/h2-6H,1H3,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2
InChIKeyHVAZYFPLNGTDCD-UHFFFAOYSA-L
XLogP-5.04
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 5-5.04
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

sodium 7-methylnaphthalene-1-sulfonate
CID 101315116
disodium;6-iodonaphthalene-1,3-disulfonate
CID 25229433
sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride
CID 173399214
sodium 6-(4-methylanilino)naphthalene-2-sulfonate
CID 23681042
diazanium;7-aminonaphthalene-1,3,6-trisulfonate
CID 139595142
sodium 3,7-ditert-butylnaphthalene-1-sulfonate
CID 23661870
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
disodium;naphthalene-1,6-disulfonate
CID 45358177
3-methylnaphthalene-1-sulfonate
CID 59366561
dipotassium;6-methoxynaphthalene-1,3-disulfonate
CID 167387667
disodium;6-borononaphthalene-1,3-disulfonate
CID 25229311
dipotassium;6-aminonaphthalene-1,3-disulfonate
CID 2762591

Frequently Asked Questions

What is the IUPAC name of disodium;7-methylnaphthalene-1,3-disulfonate?
The IUPAC name of disodium;7-methylnaphthalene-1,3-disulfonate (CID 20739188) is disodium;7-methylnaphthalene-1,3-disulfonate.
What is the SMILES notation for disodium;7-methylnaphthalene-1,3-disulfonate?
The canonical SMILES for disodium;7-methylnaphthalene-1,3-disulfonate is Cc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1.[Na+].[Na+].
What is the InChIKey of disodium;7-methylnaphthalene-1,3-disulfonate?
The InChIKey is HVAZYFPLNGTDCD-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H10O6S2.2Na/c1-7-2-3-8-5-9(18(12,13)14)6-11(10(8)4-7)19(15,16)17;;/h2-6H,1H3,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2.
What are the key properties of disodium;7-methylnaphthalene-1,3-disulfonate?
disodium;7-methylnaphthalene-1,3-disulfonate has a molecular weight of 346.29 g/mol, XLogP of -5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-methylnaphthalene-1,3-disulfonate is sourced from PubChem (CID 20739188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).