6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid

C17H14O6S2 — CID 22352895

IUPAC6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)O)ccc3c2)cc1
InChIInChI=1S/C17H14O6S2/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)
InChIKeyMKHLPEMPIHUCLJ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.16
Rot. Bonds4

About 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid

6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid (PubChem CID 22352895) has the molecular formula C17H14O6S2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
PubChem CID22352895
Molecular FormulaC17H14O6S2
Molecular Weight378.43 g/mol
Exact Mass378.02
IUPAC Name6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)O)ccc3c2)cc1
InChIInChI=1S/C17H14O6S2/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)
InChIKeyMKHLPEMPIHUCLJ-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

sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
(7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 58655980
2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 169336930
iron;6-methoxynaphthalene-2-sulfonic acid
CID 87610362
sodium;hydride;6-methylnaphthalene-2-sulfonic acid
CID 173399427
N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 158855514
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 169326018
(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
CID 46895395
4-methylbenzenesulfonic acid
CID 157221593

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid?
The IUPAC name of 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid (CID 22352895) is 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid?
The canonical SMILES for 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid is Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)O)ccc3c2)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid?
The InChIKey is MKHLPEMPIHUCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6S2/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).
What are the key properties of 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid?
6-(4-methylphenyl)sulfonyloxynaphthalene-2-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 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 22352895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).