4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid

C16H12O6S2 — CID 142649275

IUPAC4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OS(=O)(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C16H12O6S2/c17-23(18,19)14-10-8-13(9-11-14)22-24(20,21)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,17,18,19)
InChIKeyHSYWUIIKJJSIND-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.85
Rot. Bonds4

About 4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid

4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid (PubChem CID 142649275) has the molecular formula C16H12O6S2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid
PubChem CID142649275
Molecular FormulaC16H12O6S2
Molecular Weight364.40 g/mol
Exact Mass364.01
IUPAC Name4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OS(=O)(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C16H12O6S2/c17-23(18,19)14-10-8-13(9-11-14)22-24(20,21)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,17,18,19)
InChIKeyHSYWUIIKJJSIND-UHFFFAOYSA-N
XLogP2.85
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.85
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-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate
CID 88693060
naphthalene-1-sulfonic acid
CID 158712346
2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid
CID 51049475
CID 87599032
CID 87599032
CID 87877281
CID 87877281
aluminum naphthalene-1-sulfonic acid
CID 19753639
[4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 155661494
potassium;hydride;naphthalene-1-sulfonic acid
CID 173036389
lithium;hydride;naphthalene-1-sulfonic acid;hydrate
CID 173436914
sodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate
CID 175596236
[4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 142536813
disodium;hydride;naphthalene-1-sulfonic acid;sulfuric acid
CID 174856610

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid?
The IUPAC name of 4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid (CID 142649275) is 4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid?
The canonical SMILES for 4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid is O=S(=O)(O)c1ccc(OS(=O)(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of 4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid?
The InChIKey is HSYWUIIKJJSIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6S2/c17-23(18,19)14-10-8-13(9-11-14)22-24(20,21)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,17,18,19).
What are the key properties of 4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid?
4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid has a molecular weight of 364.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 142649275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).