(3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate

C13H10BrNO6S — CID 26947556

IUPAC(3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate
SMILESCOc1ccc(Br)cc1S(=O)(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrNO6S/c1-20-12-6-5-9(14)7-13(12)22(18,19)21-11-4-2-3-10(8-11)15(16)17/h2-8H,1H3
InChIKeyQBBKWIPFOJEJQJ-UHFFFAOYSA-N
MW388.20 g/mol
LogP3.13
Rot. Bonds5

About (3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate

(3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate (PubChem CID 26947556) has the molecular formula C13H10BrNO6S and a molecular weight of 388.20 g/mol. Its IUPAC name is (3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name(3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate
PubChem CID26947556
Molecular FormulaC13H10BrNO6S
Molecular Weight388.20 g/mol
Exact Mass386.94
IUPAC Name(3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate
SMILESCOc1ccc(Br)cc1S(=O)(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrNO6S/c1-20-12-6-5-9(14)7-13(12)22(18,19)21-11-4-2-3-10(8-11)15(16)17/h2-8H,1H3
InChIKeyQBBKWIPFOJEJQJ-UHFFFAOYSA-N
XLogP3.13
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3-bromophenyl) 2,5-dimethoxybenzenesulfonate
CID 7574279
(3-nitrophenyl) 3-bromo-5-chloro-2-methoxybenzenesulfonate
CID 31680279
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
[3-(trifluoromethyl)phenyl] 2-methoxy-4-nitrobenzenesulfonate
CID 39618541
(4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate
CID 39845885
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
CID 162317820
CID 162317820
(3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate
CID 20604808
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
(3-nitrophenyl) naphthalene-2-sulfonate
CID 26947503
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate?
The IUPAC name of (3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate (CID 26947556) is (3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate.
What is the SMILES notation for (3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate?
The canonical SMILES for (3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate is COc1ccc(Br)cc1S(=O)(=O)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate?
The InChIKey is QBBKWIPFOJEJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO6S/c1-20-12-6-5-9(14)7-13(12)22(18,19)21-11-4-2-3-10(8-11)15(16)17/h2-8H,1H3.
What are the key properties of (3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate?
(3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate has a molecular weight of 388.20 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate is sourced from PubChem (CID 26947556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).