[3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate

C15H14N2O8S — CID 25134102

IUPAC[3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate
SMILESNS(=O)(=O)c1ccc(COC(=O)Oc2cccc(CO[N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H14N2O8S/c16-26(21,22)14-6-4-11(5-7-14)9-23-15(18)25-13-3-1-2-12(8-13)10-24-17(19)20/h1-8H,9-10H2,(H2,16,21,22)
InChIKeyABXWHMHSBNGUQR-UHFFFAOYSA-N
MW382.35 g/mol
LogP1.76
Rot. Bonds7

About [3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate

[3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate (PubChem CID 25134102) has the molecular formula C15H14N2O8S and a molecular weight of 382.35 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate
PubChem CID25134102
Molecular FormulaC15H14N2O8S
Molecular Weight382.35 g/mol
Exact Mass382.05
IUPAC Name[3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate
SMILESNS(=O)(=O)c1ccc(COC(=O)Oc2cccc(CO[N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H14N2O8S/c16-26(21,22)14-6-4-11(5-7-14)9-23-15(18)25-13-3-1-2-12(8-13)10-24-17(19)20/h1-8H,9-10H2,(H2,16,21,22)
InChIKeyABXWHMHSBNGUQR-UHFFFAOYSA-N
XLogP1.76
TPSA148.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate
CID 91015096
(4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate
CID 143690865
methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate
CID 90702684
2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid
CID 122184874
[3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate
CID 11266534
[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate
CID 144902850
(4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate
CID 25128966
(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
(4-aminooxyphenyl)methyl nitrate
CID 144534541
(3-methoxyphenyl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 16570421
[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid
CID 138585746
2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
CID 177380857

Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate?
The IUPAC name of [3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate (CID 25134102) is [3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate is NS(=O)(=O)c1ccc(COC(=O)Oc2cccc(CO[N+](=O)[O-])c2)cc1.
What is the InChIKey of [3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate?
The InChIKey is ABXWHMHSBNGUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O8S/c16-26(21,22)14-6-4-11(5-7-14)9-23-15(18)25-13-3-1-2-12(8-13)10-24-17(19)20/h1-8H,9-10H2,(H2,16,21,22).
What are the key properties of [3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate?
[3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate has a molecular weight of 382.35 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate is sourced from PubChem (CID 25134102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).