sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate

C17H13NaO6S2 — CID 23712166

IUPACsodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)[O-])ccc3c2)cc1.[Na+]
InChIInChI=1S/C17H14O6S2.Na/c1-12-2-7-16(8-3-12)25(21,22)23-15-6-4-14-11-17(24(18,19)20)9-5-13(14)10-15;/h2-11H,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyQXSVVZZBBYDLQB-UHFFFAOYSA-M
MW400.41 g/mol
LogP-0.18
Rot. Bonds4

About sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate

sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate (PubChem CID 23712166) has the molecular formula C17H13NaO6S2 and a molecular weight of 400.41 g/mol. Its IUPAC name is sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
PubChem CID23712166
Molecular FormulaC17H13NaO6S2
Molecular Weight400.41 g/mol
Exact Mass400.01
IUPAC Namesodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)[O-])ccc3c2)cc1.[Na+]
InChIInChI=1S/C17H14O6S2.Na/c1-12-2-7-16(8-3-12)25(21,22)23-15-6-4-14-11-17(24(18,19)20)9-5-13(14)10-15;/h2-11H,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyQXSVVZZBBYDLQB-UHFFFAOYSA-M
XLogP-0.18
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
(7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 58655980
sodium 6-(4-methylanilino)naphthalene-2-sulfonate
CID 23681042
6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 23435194
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 17063
sodium 7-(4-methylanilino)naphthalene-2-sulfonate
CID 101140046
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793

Frequently Asked Questions

What is the IUPAC name of sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?
The IUPAC name of sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate (CID 23712166) is sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate.
What is the SMILES notation for sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?
The canonical SMILES for sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)[O-])ccc3c2)cc1.[Na+].
What is the InChIKey of sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?
The InChIKey is QXSVVZZBBYDLQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14O6S2.Na/c1-12-2-7-16(8-3-12)25(21,22)23-15-6-4-14-11-17(24(18,19)20)9-5-13(14)10-15;/h2-11H,1H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?
sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate has a molecular weight of 400.41 g/mol, XLogP of -0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate is sourced from PubChem (CID 23712166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).