disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate

C23H18Na2O6S2 — CID 175893020

IUPACdisodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate
SMILESCc1cc2ccccc2c(S(=O)(=O)[O-])c1Cc1c(C)cc2ccccc2c1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C23H20O6S2.2Na/c1-14-11-16-7-3-5-9-18(16)22(30(24,25)26)20(14)13-21-15(2)12-17-8-4-6-10-19(17)23(21)31(27,28)29;;/h3-12H,13H2,1-2H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKeyAVKKBSOPJRVEFF-UHFFFAOYSA-L
MW500.51 g/mol
LogP-1.98
Rot. Bonds4

About disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate

disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate (PubChem CID 175893020) has the molecular formula C23H18Na2O6S2 and a molecular weight of 500.51 g/mol. Its IUPAC name is disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate.

Molecular Properties

Compound Namedisodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate
PubChem CID175893020
Molecular FormulaC23H18Na2O6S2
Molecular Weight500.51 g/mol
Exact Mass500.03
IUPAC Namedisodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate
SMILESCc1cc2ccccc2c(S(=O)(=O)[O-])c1Cc1c(C)cc2ccccc2c1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C23H20O6S2.2Na/c1-14-11-16-7-3-5-9-18(16)22(30(24,25)26)20(14)13-21-15(2)12-17-8-4-6-10-19(17)23(21)31(27,28)29;;/h3-12H,13H2,1-2H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKeyAVKKBSOPJRVEFF-UHFFFAOYSA-L
XLogP-1.98
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 5-1.98
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

aluminum tris(2,3-dimethylnaphthalene-1-sulfonate)
CID 102601473
potassium 1,3-dimethylnaphthalene-2-sulfonate
CID 23717173
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411
sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
disodium;3-tert-butylnaphthalene-1,2-disulfonate
CID 118006346
disodium;2-aminonaphthalene-1,3-disulfonate
CID 101310222
tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))
CID 141227115
2-bromonaphthalene-1-sulfonate
CID 4608658
calcium bis(1,3-dioctylnaphthalene-2-sulfonate)
CID 101325351
barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101309966

Frequently Asked Questions

What is the IUPAC name of disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate?
The IUPAC name of disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate (CID 175893020) is disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate.
What is the SMILES notation for disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate?
The canonical SMILES for disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate is Cc1cc2ccccc2c(S(=O)(=O)[O-])c1Cc1c(C)cc2ccccc2c1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate?
The InChIKey is AVKKBSOPJRVEFF-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H20O6S2.2Na/c1-14-11-16-7-3-5-9-18(16)22(30(24,25)26)20(14)13-21-15(2)12-17-8-4-6-10-19(17)23(21)31(27,28)29;;/h3-12H,13H2,1-2H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2.
What are the key properties of disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate?
disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate has a molecular weight of 500.51 g/mol, XLogP of -1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate is sourced from PubChem (CID 175893020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).