(3-bromophenyl)methyl 3-nitrobenzenesulfonate

C13H10BrNO5S — CID 71320274

IUPAC(3-bromophenyl)methyl 3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)OCc2cccc(Br)c2)c1
InChIInChI=1S/C13H10BrNO5S/c14-11-4-1-3-10(7-11)9-20-21(18,19)13-6-2-5-12(8-13)15(16)17/h1-8H,9H2
InChIKeyZYCJQJYDBCOCMW-UHFFFAOYSA-N
MW372.20 g/mol
LogP3.26
Rot. Bonds5

About (3-bromophenyl)methyl 3-nitrobenzenesulfonate

(3-bromophenyl)methyl 3-nitrobenzenesulfonate (PubChem CID 71320274) has the molecular formula C13H10BrNO5S and a molecular weight of 372.20 g/mol. Its IUPAC name is (3-bromophenyl)methyl 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 3-nitrobenzenesulfonate
PubChem CID71320274
Molecular FormulaC13H10BrNO5S
Molecular Weight372.20 g/mol
Exact Mass370.95
IUPAC Name(3-bromophenyl)methyl 3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)OCc2cccc(Br)c2)c1
InChIInChI=1S/C13H10BrNO5S/c14-11-4-1-3-10(7-11)9-20-21(18,19)13-6-2-5-12(8-13)15(16)17/h1-8H,9H2
InChIKeyZYCJQJYDBCOCMW-UHFFFAOYSA-N
XLogP3.26
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide
CID 112820147
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate
CID 4641931
(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate
CID 89302560
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
1-bromo-3-nitrobenzene;zinc
CID 159421870
1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate
CID 175571187
phenacyl 3-nitrobenzenesulfonate
CID 71336544
[(2S)-2-ethyloxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 87780645
silver 3-nitrobenzenesulfonate
CID 139842266
N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
CID 22773590
3-bromophenol;1,3-dinitrobenzene
CID 174334115

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 3-nitrobenzenesulfonate?
The IUPAC name of (3-bromophenyl)methyl 3-nitrobenzenesulfonate (CID 71320274) is (3-bromophenyl)methyl 3-nitrobenzenesulfonate.
What is the SMILES notation for (3-bromophenyl)methyl 3-nitrobenzenesulfonate?
The canonical SMILES for (3-bromophenyl)methyl 3-nitrobenzenesulfonate is O=[N+]([O-])c1cccc(S(=O)(=O)OCc2cccc(Br)c2)c1.
What is the InChIKey of (3-bromophenyl)methyl 3-nitrobenzenesulfonate?
The InChIKey is ZYCJQJYDBCOCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO5S/c14-11-4-1-3-10(7-11)9-20-21(18,19)13-6-2-5-12(8-13)15(16)17/h1-8H,9H2.
What are the key properties of (3-bromophenyl)methyl 3-nitrobenzenesulfonate?
(3-bromophenyl)methyl 3-nitrobenzenesulfonate has a molecular weight of 372.20 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 3-nitrobenzenesulfonate is sourced from PubChem (CID 71320274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).