[5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate

C24H22O17S6 — CID 10327867

IUPAC[5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate
SMILESCS(=O)(=O)Oc1ccc(OS(C)(=O)=O)c2cc(S(=O)(=O)OS(=O)(=O)c3cccc4c(OS(C)(=O)=O)ccc(OS(C)(=O)=O)c34)ccc12
InChIInChI=1S/C24H22O17S6/c1-42(25,26)37-19-10-11-21(39-44(3,29)30)18-14-15(8-9-16(18)19)46(33,34)41-47(35,36)23-7-5-6-17-20(38-43(2,27)28)12-13-22(24(17)23)40-45(4,31)32/h5-14H,1-4H3
InChIKeyRPBZOAYLVWLAGW-UHFFFAOYSA-N
MW774.83 g/mol
LogP1.44
Rot. Bonds12

About [5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate

[5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate (PubChem CID 10327867) has the molecular formula C24H22O17S6 and a molecular weight of 774.83 g/mol. Its IUPAC name is [5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate.

Molecular Properties

Compound Name[5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate
PubChem CID10327867
Molecular FormulaC24H22O17S6
Molecular Weight774.83 g/mol
Exact Mass773.92
IUPAC Name[5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate
SMILESCS(=O)(=O)Oc1ccc(OS(C)(=O)=O)c2cc(S(=O)(=O)OS(=O)(=O)c3cccc4c(OS(C)(=O)=O)ccc(OS(C)(=O)=O)c34)ccc12
InChIInChI=1S/C24H22O17S6/c1-42(25,26)37-19-10-11-21(39-44(3,29)30)18-14-15(8-9-16(18)19)46(33,34)41-47(35,36)23-7-5-6-17-20(38-43(2,27)28)12-13-22(24(17)23)40-45(4,31)32/h5-14H,1-4H3
InChIKeyRPBZOAYLVWLAGW-UHFFFAOYSA-N
XLogP1.44
TPSA250.99 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.83
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
CID 10000810
(5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate
CID 7314056
4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
CID 10092133
[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
CID 159669792
phenanthren-9-yl methanesulfonate
CID 18424515
6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid
CID 10092132
(3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate
CID 89353250
[5,10-bis[(3-hydroxy-4-methylphenyl)sulfonyloxy]anthracen-1-yl] 3-hydroxy-4-methylbenzenesulfonate
CID 22903235
disodium;(4-sulfonatooxynaphthalen-1-yl) sulfate
CID 66863421
(7-fluoronaphthalen-1-yl) methanesulfonate
CID 87898850
(2-chloro-4-sulfanylphenyl) methanesulfonate
CID 22759511
2-methylsulfonyloxybenzenesulfonic acid
CID 14317974

Frequently Asked Questions

What is the IUPAC name of [5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate?
The IUPAC name of [5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate (CID 10327867) is [5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate.
What is the SMILES notation for [5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate?
The canonical SMILES for [5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate is CS(=O)(=O)Oc1ccc(OS(C)(=O)=O)c2cc(S(=O)(=O)OS(=O)(=O)c3cccc4c(OS(C)(=O)=O)ccc(OS(C)(=O)=O)c34)ccc12.
What is the InChIKey of [5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate?
The InChIKey is RPBZOAYLVWLAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O17S6/c1-42(25,26)37-19-10-11-21(39-44(3,29)30)18-14-15(8-9-16(18)19)46(33,34)41-47(35,36)23-7-5-6-17-20(38-43(2,27)28)12-13-22(24(17)23)40-45(4,31)32/h5-14H,1-4H3.
What are the key properties of [5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate?
[5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate has a molecular weight of 774.83 g/mol, XLogP of 1.44, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate is sourced from PubChem (CID 10327867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).