disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate

C7H6Na2O7S2 — CID 118522856

IUPACdisodium;2-hydroxy-3-methylbenzene-1,4-disulfonate
SMILESCc1c(S(=O)(=O)[O-])ccc(S(=O)(=O)[O-])c1O.[Na+].[Na+]
InChIInChI=1S/C7H8O7S2.2Na/c1-4-5(15(9,10)11)2-3-6(7(4)8)16(12,13)14;;/h2-3,8H,1H3,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyPCPBUUPOABIWPO-UHFFFAOYSA-L
MW312.23 g/mol
LogP-6.48
Rot. Bonds2

About disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate

disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate (PubChem CID 118522856) has the molecular formula C7H6Na2O7S2 and a molecular weight of 312.23 g/mol. Its IUPAC name is disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate.

Molecular Properties

Compound Namedisodium;2-hydroxy-3-methylbenzene-1,4-disulfonate
PubChem CID118522856
Molecular FormulaC7H6Na2O7S2
Molecular Weight312.23 g/mol
Exact Mass311.94
IUPAC Namedisodium;2-hydroxy-3-methylbenzene-1,4-disulfonate
SMILESCc1c(S(=O)(=O)[O-])ccc(S(=O)(=O)[O-])c1O.[Na+].[Na+]
InChIInChI=1S/C7H8O7S2.2Na/c1-4-5(15(9,10)11)2-3-6(7(4)8)16(12,13)14;;/h2-3,8H,1H3,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyPCPBUUPOABIWPO-UHFFFAOYSA-L
XLogP-6.48
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 5-6.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate?
The IUPAC name of disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate (CID 118522856) is disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate.
What is the SMILES notation for disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate?
The canonical SMILES for disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate is Cc1c(S(=O)(=O)[O-])ccc(S(=O)(=O)[O-])c1O.[Na+].[Na+].
What is the InChIKey of disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate?
The InChIKey is PCPBUUPOABIWPO-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8O7S2.2Na/c1-4-5(15(9,10)11)2-3-6(7(4)8)16(12,13)14;;/h2-3,8H,1H3,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate?
disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate has a molecular weight of 312.23 g/mol, XLogP of -6.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate is sourced from PubChem (CID 118522856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).