disodium;6-[(5-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate

C21H14Na2O6S2 — CID 14047702

IUPACdisodium;6-[(5-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cccc2cc(Cc3ccc4c(S(=O)(=O)[O-])cccc4c3)ccc12.[Na+].[Na+]
InChIInChI=1S/C21H16O6S2.2Na/c22-28(23,24)20-5-1-3-16-12-14(7-9-18(16)20)11-15-8-10-19-17(13-15)4-2-6-21(19)29(25,26)27;;/h1-10,12-13H,11H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChIKeyVBKMFMSNBISQCV-UHFFFAOYSA-L
MW472.45 g/mol
LogP-2.60
Rot. Bonds4

About disodium;6-[(5-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate

disodium;6-[(5-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate (PubChem CID 14047702) has the molecular formula C21H14Na2O6S2 and a molecular weight of 472.45 g/mol. Its IUPAC name is disodium;6-[(5-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate.

Molecular Properties

Compound Namedisodium;6-[(5-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate
PubChem CID14047702
Molecular FormulaC21H14Na2O6S2
Molecular Weight472.45 g/mol
Exact Mass472.00
IUPAC Namedisodium;6-[(5-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cccc2cc(Cc3ccc4c(S(=O)(=O)[O-])cccc4c3)ccc12.[Na+].[Na+]
InChIInChI=1S/C21H16O6S2.2Na/c22-28(23,24)20-5-1-3-16-12-14(7-9-18(16)20)11-15-8-10-19-17(13-15)4-2-6-21(19)29(25,26)27;;/h1-10,12-13H,11H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChIKeyVBKMFMSNBISQCV-UHFFFAOYSA-L
XLogP-2.60
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 5-2.60
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

Disodium distyrylbiphenyl disulfonate, (E,E)-
CID 5332133
4,4'-Bis(2-sulfostyryl)biphenyl
CID 6434006
Disodium 1,5-naphthalenedisulfonate
CID 74248
Disodium distyrylbiphenyl disulfonate
CID 33786
Tetrasodium 1,3,6,8-pyrenetetrasulfonate
CID 101082
(mu-((3,3'-Methylenebis(2-naphthalenesulfonato-kappaO))(2-)))diphenyldimercury
CID 16683105
Dinonylnaphthalenesulfonic acid
CID 93829
Naphthalenesulfonic acid, dinonyl-, barium salt (2:1)
CID 160104
2,2'-((1,1'-Biphenyl)-4,4'-diyldi-(1E)-2,1-ethenediyl)bis(benzenesulfonic acid)
CID 1712029
Naphthalenesulfonic acid, dinonyl-, zinc salt (2:1)
CID 18401379
Naphthalenesulfonic acid, dibutyl-, sodium salt (1:1)
CID 23662405
Sodium diisopropylnaphthalenesulphonate
CID 162217

Frequently Asked Questions

What is the IUPAC name of disodium;6-[(5-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate?
The IUPAC name of disodium;6-[(5-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate (CID 14047702) is disodium;6-[(5-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate.
What is the SMILES notation for disodium;6-[(5-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate?
The canonical SMILES for disodium;6-[(5-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate is O=S(=O)([O-])c1cccc2cc(Cc3ccc4c(S(=O)(=O)[O-])cccc4c3)ccc12.[Na+].[Na+].
What is the InChIKey of disodium;6-[(5-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate?
The InChIKey is VBKMFMSNBISQCV-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H16O6S2.2Na/c22-28(23,24)20-5-1-3-16-12-14(7-9-18(16)20)11-15-8-10-19-17(13-15)4-2-6-21(19)29(25,26)27;;/h1-10,12-13H,11H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2.
What are the key properties of disodium;6-[(5-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate?
disodium;6-[(5-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate has a molecular weight of 472.45 g/mol, XLogP of -2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-[(5-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate is sourced from PubChem (CID 14047702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).