naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate

C31H24O6S2 — CID 175041270

IUPACnaphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
SMILESO=S(=O)(OCOS(=O)(=O)c1cccc2ccccc12)c1cccc2ccccc12.c1ccc2ccccc2c1
InChIInChI=1S/C21H16O6S2.C10H8/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;1-2-6-10-8-4-3-7-9(10)5-1/h1-14H,15H2;1-8H
InChIKeyXNBHZGHWWHWCKI-UHFFFAOYSA-N
MW556.66 g/mol
LogP6.90
Rot. Bonds6

About naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate

naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate (PubChem CID 175041270) has the molecular formula C31H24O6S2 and a molecular weight of 556.66 g/mol. Its IUPAC name is naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate.

Molecular Properties

Compound Namenaphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
PubChem CID175041270
Molecular FormulaC31H24O6S2
Molecular Weight556.66 g/mol
Exact Mass556.10
IUPAC Namenaphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
SMILESO=S(=O)(OCOS(=O)(=O)c1cccc2ccccc12)c1cccc2ccccc12.c1ccc2ccccc2c1
InChIInChI=1S/C21H16O6S2.C10H8/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;1-2-6-10-8-4-3-7-9(10)5-1/h1-14H,15H2;1-8H
InChIKeyXNBHZGHWWHWCKI-UHFFFAOYSA-N
XLogP6.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 56.90
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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Related Compounds

barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 174997305
CID 175921025
CID 175921025
CID 57352872
CID 57352872
tert-butyl naphthalene-1-sulfonate
CID 22062611
formaldehyde;methyl naphthalene-1-sulfonate
CID 87369958
naphthalen-1-ylsulfonyloxysulfinyl naphthalene-1-sulfonate
CID 174434530
tetracosyl naphthalene-1-sulfonate
CID 158617627
CID 160937661
CID 160937661
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
[(E)-prop-1-enyl] naphthalene-1-sulfonate
CID 91388365

Frequently Asked Questions

What is the IUPAC name of naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate?
The IUPAC name of naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate (CID 175041270) is naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate.
What is the SMILES notation for naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate?
The canonical SMILES for naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate is O=S(=O)(OCOS(=O)(=O)c1cccc2ccccc12)c1cccc2ccccc12.c1ccc2ccccc2c1.
What is the InChIKey of naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate?
The InChIKey is XNBHZGHWWHWCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O6S2.C10H8/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;1-2-6-10-8-4-3-7-9(10)5-1/h1-14H,15H2;1-8H.
What are the key properties of naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate?
naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate has a molecular weight of 556.66 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate is sourced from PubChem (CID 175041270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).