[1-[[2-(2-nitrophenyl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl] 2-nitrobenzenesulfonate

C33H22N2O10S2 — CID 3092110

IUPAC[1-[[2-(2-nitrophenyl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl] 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc2ccccc2c1Cc1c(OS(=O)(=O)c2ccccc2[N+](=O)[O-])ccc2ccccc12
InChIInChI=1S/C33H22N2O10S2/c36-34(37)28-13-5-7-15-32(28)46(40,41)44-30-19-17-22-9-1-3-11-24(22)26(30)21-27-25-12-4-2-10-23(25)18-20-31(27)45-47(42,43)33-16-8-6-14-29(33)35(38)39/h1-20H,21H2
InChIKeyWQLGTANLHJLTKP-UHFFFAOYSA-N
MW670.68 g/mol
LogP6.94
Rot. Bonds10

About [1-[[2-(2-nitrophenyl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl] 2-nitrobenzenesulfonate

[1-[[2-(2-nitrophenyl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl] 2-nitrobenzenesulfonate (PubChem CID 3092110) has the molecular formula C33H22N2O10S2 and a molecular weight of 670.68 g/mol. Its IUPAC name is [1-[[2-(2-nitrophenyl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[1-[[2-(2-nitrophenyl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl] 2-nitrobenzenesulfonate
PubChem CID3092110
Molecular FormulaC33H22N2O10S2
Molecular Weight670.68 g/mol
Exact Mass670.07
IUPAC Name[1-[[2-(2-nitrophenyl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl] 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc2ccccc2c1Cc1c(OS(=O)(=O)c2ccccc2[N+](=O)[O-])ccc2ccccc12
InChIInChI=1S/C33H22N2O10S2/c36-34(37)28-13-5-7-15-32(28)46(40,41)44-30-19-17-22-9-1-3-11-24(22)26(30)21-27-25-12-4-2-10-23(25)18-20-31(27)45-47(42,43)33-16-8-6-14-29(33)35(38)39/h1-20H,21H2
InChIKeyWQLGTANLHJLTKP-UHFFFAOYSA-N
XLogP6.94
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.68
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitrobenzenesulfonamide
CID 57388027
Isopropylidenedi-p-phenylene bis(2-nitrobenzenesulphonate)
CID 19756659
2-{2-[(4-Nitrophenyl)sulfonyloxy]phenyl}phenyl 4-nitrobenzenesulfonate
CID 603101
[[2,2,2-Trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate
CID 143598272
(5-Ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate
CID 171727686
Naphthalen-2-yl 4-nitrobenzenesulfonate
CID 3089488
1-Nitro-6-benzo[e]pyrenylsulfate
CID 129723930
4-Nitro-benzenesulfonic acid 2,4-bis-(1-phenyl-ethyl)-naphthalen-1-yl ester
CID 129772593
UD42YS4Fqc
CID 99713521
[(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate
CID 172943199
[4-Methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate
CID 24864844
[3-[5-Methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate
CID 24864845

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(2-nitrophenyl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl] 2-nitrobenzenesulfonate?
The IUPAC name of [1-[[2-(2-nitrophenyl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl] 2-nitrobenzenesulfonate (CID 3092110) is [1-[[2-(2-nitrophenyl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [1-[[2-(2-nitrophenyl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl] 2-nitrobenzenesulfonate?
The canonical SMILES for [1-[[2-(2-nitrophenyl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl] 2-nitrobenzenesulfonate is O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc2ccccc2c1Cc1c(OS(=O)(=O)c2ccccc2[N+](=O)[O-])ccc2ccccc12.
What is the InChIKey of [1-[[2-(2-nitrophenyl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl] 2-nitrobenzenesulfonate?
The InChIKey is WQLGTANLHJLTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2O10S2/c36-34(37)28-13-5-7-15-32(28)46(40,41)44-30-19-17-22-9-1-3-11-24(22)26(30)21-27-25-12-4-2-10-23(25)18-20-31(27)45-47(42,43)33-16-8-6-14-29(33)35(38)39/h1-20H,21H2.
What are the key properties of [1-[[2-(2-nitrophenyl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl] 2-nitrobenzenesulfonate?
[1-[[2-(2-nitrophenyl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl] 2-nitrobenzenesulfonate has a molecular weight of 670.68 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(2-nitrophenyl)sulfonyloxynaphthalen-1-yl]methyl]naphthalen-2-yl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 3092110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).