naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate

C21H16O6S2 — CID 18000678

IUPACnaphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
SMILESO=S(=O)(OCOS(=O)(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C21H16O6S2/c22-28(23,20-13-5-9-16-7-1-3-11-18(16)20)26-15-27-29(24,25)21-14-6-10-17-8-2-4-12-19(17)21/h1-14H,15H2
InChIKeyVORRFUUQXVSQOQ-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.06
Rot. Bonds6

About naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate

naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate (PubChem CID 18000678) has the molecular formula C21H16O6S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate.

Molecular Properties

Compound Namenaphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
PubChem CID18000678
Molecular FormulaC21H16O6S2
Molecular Weight428.49 g/mol
Exact Mass428.04
IUPAC Namenaphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
SMILESO=S(=O)(OCOS(=O)(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C21H16O6S2/c22-28(23,20-13-5-9-16-7-1-3-11-18(16)20)26-15-27-29(24,25)21-14-6-10-17-8-2-4-12-19(17)21/h1-14H,15H2
InChIKeyVORRFUUQXVSQOQ-UHFFFAOYSA-N
XLogP4.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate?
The IUPAC name of naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate (CID 18000678) is naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate.
What is the SMILES notation for naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate?
The canonical SMILES for naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate is O=S(=O)(OCOS(=O)(=O)c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate?
The InChIKey is VORRFUUQXVSQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O6S2/c22-28(23,20-13-5-9-16-7-1-3-11-18(16)20)26-15-27-29(24,25)21-14-6-10-17-8-2-4-12-19(17)21/h1-14H,15H2.
What are the key properties of naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate?
naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate has a molecular weight of 428.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate is sourced from PubChem (CID 18000678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).