[4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate

C27H22N2O10S2 — CID 177309938

IUPAC[4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate
SMILESO=[N+]([O-])c1cc(Cc2ccc(OS(=O)(=O)Cc3ccccc3)c([N+](=O)[O-])c2)ccc1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C27H22N2O10S2/c30-28(31)24-16-22(11-13-26(24)38-40(34,35)18-20-7-3-1-4-8-20)15-23-12-14-27(25(17-23)29(32)33)39-41(36,37)19-21-9-5-2-6-10-21/h1-14,16-17H,15,18-19H2
InChIKeyKWUHGZXQWKBDMB-UHFFFAOYSA-N
MW598.61 g/mol
LogP4.91
Rot. Bonds12

About [4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate

[4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate (PubChem CID 177309938) has the molecular formula C27H22N2O10S2 and a molecular weight of 598.61 g/mol. Its IUPAC name is [4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate.

Molecular Properties

Compound Name[4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate
PubChem CID177309938
Molecular FormulaC27H22N2O10S2
Molecular Weight598.61 g/mol
Exact Mass598.07
IUPAC Name[4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate
SMILESO=[N+]([O-])c1cc(Cc2ccc(OS(=O)(=O)Cc3ccccc3)c([N+](=O)[O-])c2)ccc1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C27H22N2O10S2/c30-28(31)24-16-22(11-13-26(24)38-40(34,35)18-20-7-3-1-4-8-20)15-23-12-14-27(25(17-23)29(32)33)39-41(36,37)19-21-9-5-2-6-10-21/h1-14,16-17H,15,18-19H2
InChIKeyKWUHGZXQWKBDMB-UHFFFAOYSA-N
XLogP4.91
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.61
LogP ≤ 54.91
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

(2-nitrophenyl) phenylmethanesulfonate
CID 71444611
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate
CID 18625063
5-benzyl-2-nitroaniline
CID 166873369
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
[3-nitro-4-(2-phenylethoxy)phenyl]methanol
CID 29003909
1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 166073909
(2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate
CID 166208579
(2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate
CID 78858107
[nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate
CID 174483383
4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene
CID 2743856
3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine
CID 54404368

Frequently Asked Questions

What is the IUPAC name of [4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate?
The IUPAC name of [4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate (CID 177309938) is [4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate.
What is the SMILES notation for [4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate?
The canonical SMILES for [4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate is O=[N+]([O-])c1cc(Cc2ccc(OS(=O)(=O)Cc3ccccc3)c([N+](=O)[O-])c2)ccc1OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of [4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate?
The InChIKey is KWUHGZXQWKBDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O10S2/c30-28(31)24-16-22(11-13-26(24)38-40(34,35)18-20-7-3-1-4-8-20)15-23-12-14-27(25(17-23)29(32)33)39-41(36,37)19-21-9-5-2-6-10-21/h1-14,16-17H,15,18-19H2.
What are the key properties of [4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate?
[4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate has a molecular weight of 598.61 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate is sourced from PubChem (CID 177309938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).