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

C27H22N2O10S2 — CID 19756659

IUPAC[4-[2-[4-(2-nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-nitrobenzenesulfonate
SMILESCC(C)(c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C27H22N2O10S2/c1-27(2,19-11-15-21(16-12-19)38-40(34,35)25-9-5-3-7-23(25)28(30)31)20-13-17-22(18-14-20)39-41(36,37)26-10-6-4-8-24(26)29(32)33/h3-18H,1-2H3
InChIKeyDZANUCWHWPTNPR-UHFFFAOYSA-N
MW598.61 g/mol
LogP5.36
Rot. Bonds10

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

[4-[2-[4-(2-nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-nitrobenzenesulfonate (PubChem CID 19756659) has the molecular formula C27H22N2O10S2 and a molecular weight of 598.61 g/mol. Its IUPAC name is [4-[2-[4-(2-nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[2-[4-(2-nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-nitrobenzenesulfonate
PubChem CID19756659
Molecular FormulaC27H22N2O10S2
Molecular Weight598.61 g/mol
Exact Mass598.07
IUPAC Name[4-[2-[4-(2-nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-nitrobenzenesulfonate
SMILESCC(C)(c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C27H22N2O10S2/c1-27(2,19-11-15-21(16-12-19)38-40(34,35)25-9-5-3-7-23(25)28(30)31)20-13-17-22(18-14-20)39-41(36,37)26-10-6-4-8-24(26)29(32)33/h3-18H,1-2H3
InChIKeyDZANUCWHWPTNPR-UHFFFAOYSA-N
XLogP5.36
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.61
LogP ≤ 55.36
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'}

Analyze [4-[2-[4-(2-nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-nitrobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2-nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [4-[2-[4-(2-nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-nitrobenzenesulfonate (CID 19756659) is [4-[2-[4-(2-nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [4-[2-[4-(2-nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [4-[2-[4-(2-nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-nitrobenzenesulfonate is CC(C)(c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[2-[4-(2-nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-nitrobenzenesulfonate?
The InChIKey is DZANUCWHWPTNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O10S2/c1-27(2,19-11-15-21(16-12-19)38-40(34,35)25-9-5-3-7-23(25)28(30)31)20-13-17-22(18-14-20)39-41(36,37)26-10-6-4-8-24(26)29(32)33/h3-18H,1-2H3.
What are the key properties of [4-[2-[4-(2-nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-nitrobenzenesulfonate?
[4-[2-[4-(2-nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-nitrobenzenesulfonate has a molecular weight of 598.61 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(2-nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 19756659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).