[3-[5-methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate

C28H24N2O10S2 — CID 24864845

IUPAC[3-[5-methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C(CCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)c1
InChIInChI=1S/C28H24N2O10S2/c1-20-7-16-28(40-42(37,38)25-14-10-23(11-15-25)30(33)34)27(19-20)26(21-5-3-2-4-6-21)17-18-39-41(35,36)24-12-8-22(9-13-24)29(31)32/h2-16,19,26H,17-18H2,1H3
InChIKeyHCAJPYKTRLIWSP-UHFFFAOYSA-N
MW612.64 g/mol
LogP5.51
Rot. Bonds12

About [3-[5-methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate

[3-[5-methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate (PubChem CID 24864845) has the molecular formula C28H24N2O10S2 and a molecular weight of 612.64 g/mol. Its IUPAC name is [3-[5-methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[3-[5-methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate
PubChem CID24864845
Molecular FormulaC28H24N2O10S2
Molecular Weight612.64 g/mol
Exact Mass612.09
IUPAC Name[3-[5-methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C(CCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)c1
InChIInChI=1S/C28H24N2O10S2/c1-20-7-16-28(40-42(37,38)25-14-10-23(11-15-25)30(33)34)27(19-20)26(21-5-3-2-4-6-21)17-18-39-41(35,36)24-12-8-22(9-13-24)29(31)32/h2-16,19,26H,17-18H2,1H3
InChIKeyHCAJPYKTRLIWSP-UHFFFAOYSA-N
XLogP5.51
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 55.51
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

Isopropylidenedi-p-phenylene bis(2-nitrobenzenesulphonate)
CID 19756659
3,4'-Dimethyl[1,1'-biphenyl]-4-yl 4-nitrobenzenesulfonate
CID 607636
2-{2-[(4-Nitrophenyl)sulfonyloxy]phenyl}phenyl 4-nitrobenzenesulfonate
CID 603101
4-Nitro-benzenesulfonic acid 2,4-bis-(1-phenyl-ethyl)-naphthalen-1-yl ester
CID 129772593
4-(2-Nitrobenzyl)phenyl 4-methylbenzenesulfonate
CID 129861248
[2-(2,4-Dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium
CID 155516525
[2-[(3-Nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate
CID 162538058
[2-(4-Nitrophenyl)sulfonyloxyphenyl]methyl 4-nitrobenzenesulfonate
CID 286908
[3-(4-Nitrophenyl)sulfonyloxyphenyl]methyl 4-nitrobenzenesulfonate
CID 286917
(2-Propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 286924
(2,4,6-Trimethylphenyl) 4-nitrobenzenesulfonate
CID 286926
[4-[2-[4-(4-Nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 1618346

Frequently Asked Questions

What is the IUPAC name of [3-[5-methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate?
The IUPAC name of [3-[5-methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate (CID 24864845) is [3-[5-methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [3-[5-methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [3-[5-methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate is Cc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C(CCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)c1.
What is the InChIKey of [3-[5-methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate?
The InChIKey is HCAJPYKTRLIWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O10S2/c1-20-7-16-28(40-42(37,38)25-14-10-23(11-15-25)30(33)34)27(19-20)26(21-5-3-2-4-6-21)17-18-39-41(35,36)24-12-8-22(9-13-24)29(31)32/h2-16,19,26H,17-18H2,1H3.
What are the key properties of [3-[5-methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate?
[3-[5-methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate has a molecular weight of 612.64 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-methyl-2-(4-nitrophenyl)sulfonyloxyphenyl]-3-phenylpropyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 24864845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).