4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid

C17H14O6S2 — CID 22352898

IUPAC4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O)c3ccccc23)cc1
InChIInChI=1S/C17H14O6S2/c1-12-6-8-13(9-7-12)25(21,22)23-16-10-11-17(24(18,19)20)15-5-3-2-4-14(15)16/h2-11H,1H3,(H,18,19,20)
InChIKeyXLSBGYGFLIAKKI-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.16
Rot. Bonds4

About 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid

4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid (PubChem CID 22352898) has the molecular formula C17H14O6S2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
PubChem CID22352898
Molecular FormulaC17H14O6S2
Molecular Weight378.43 g/mol
Exact Mass378.02
IUPAC Name4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O)c3ccccc23)cc1
InChIInChI=1S/C17H14O6S2/c1-12-6-8-13(9-7-12)25(21,22)23-16-10-11-17(24(18,19)20)15-5-3-2-4-14(15)16/h2-11H,1H3,(H,18,19,20)
InChIKeyXLSBGYGFLIAKKI-UHFFFAOYSA-N
XLogP3.16
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(4-ethenylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 176866025
[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
CID 59115205
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504
[5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
CID 10311269
sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride
CID 173109617
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717
4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium
CID 23435173
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 15258357
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid (CID 22352898) is 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O)c3ccccc23)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid?
The InChIKey is XLSBGYGFLIAKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6S2/c1-12-6-8-13(9-7-12)25(21,22)23-16-10-11-17(24(18,19)20)15-5-3-2-4-14(15)16/h2-11H,1H3,(H,18,19,20).
What are the key properties of 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid?
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid has a molecular weight of 378.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 22352898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).