[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate

C28H24N2O10S2 — CID 3441107

IUPAC[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate
SMILESCCC(C)(c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H24N2O10S2/c1-3-28(2,20-4-12-24(13-5-20)39-41(35,36)26-16-8-22(9-17-26)29(31)32)21-6-14-25(15-7-21)40-42(37,38)27-18-10-23(11-19-27)30(33)34/h4-19H,3H2,1-2H3
InChIKeyBKPKZZRWIBMUKW-UHFFFAOYSA-N
MW612.64 g/mol
LogP5.75
Rot. Bonds11

About [4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate

[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 3441107) has the molecular formula C28H24N2O10S2 and a molecular weight of 612.64 g/mol. Its IUPAC name is [4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate
PubChem CID3441107
Molecular FormulaC28H24N2O10S2
Molecular Weight612.64 g/mol
Exact Mass612.09
IUPAC Name[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate
SMILESCCC(C)(c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H24N2O10S2/c1-3-28(2,20-4-12-24(13-5-20)39-41(35,36)26-16-8-22(9-17-26)29(31)32)21-6-14-25(15-7-21)40-42(37,38)27-18-10-23(11-19-27)30(33)34/h4-19H,3H2,1-2H3
InChIKeyBKPKZZRWIBMUKW-UHFFFAOYSA-N
XLogP5.75
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 55.75
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

[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
CID 54228698
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
CID 4849969
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 15585517
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene
CID 14418967
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
[4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 23504217
(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
CID 12548769
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate (CID 3441107) is [4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate is CCC(C)(c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate?
The InChIKey is BKPKZZRWIBMUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O10S2/c1-3-28(2,20-4-12-24(13-5-20)39-41(35,36)26-16-8-22(9-17-26)29(31)32)21-6-14-25(15-7-21)40-42(37,38)27-18-10-23(11-19-27)30(33)34/h4-19H,3H2,1-2H3.
What are the key properties of [4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate?
[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 612.64 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 3441107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).