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

C13H9BrClNO6S — CID 31680279

IUPAC(3-nitrophenyl) 3-bromo-5-chloro-2-methoxybenzenesulfonate
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H9BrClNO6S/c1-21-13-11(14)5-8(15)6-12(13)23(19,20)22-10-4-2-3-9(7-10)16(17)18/h2-7H,1H3
InChIKeyXNVHULFNBKFDBG-UHFFFAOYSA-N
MW422.64 g/mol
LogP3.79
Rot. Bonds5

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

(3-nitrophenyl) 3-bromo-5-chloro-2-methoxybenzenesulfonate (PubChem CID 31680279) has the molecular formula C13H9BrClNO6S and a molecular weight of 422.64 g/mol. Its IUPAC name is (3-nitrophenyl) 3-bromo-5-chloro-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name(3-nitrophenyl) 3-bromo-5-chloro-2-methoxybenzenesulfonate
PubChem CID31680279
Molecular FormulaC13H9BrClNO6S
Molecular Weight422.64 g/mol
Exact Mass420.90
IUPAC Name(3-nitrophenyl) 3-bromo-5-chloro-2-methoxybenzenesulfonate
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H9BrClNO6S/c1-21-13-11(14)5-8(15)6-12(13)23(19,20)22-10-4-2-3-9(7-10)16(17)18/h2-7H,1H3
InChIKeyXNVHULFNBKFDBG-UHFFFAOYSA-N
XLogP3.79
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 53.79
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-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate
CID 26947556
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
CID 162317820
CID 162317820
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
(3-nitrophenyl) naphthalene-2-sulfonate
CID 26947503
3-bromo-5-chloro-2-(3-nitrophenoxy)pyridine
CID 114837695
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
[3-(trifluoromethyl)phenyl] 2-methoxy-4-nitrobenzenesulfonate
CID 39618541

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 3-bromo-5-chloro-2-methoxybenzenesulfonate?
The IUPAC name of (3-nitrophenyl) 3-bromo-5-chloro-2-methoxybenzenesulfonate (CID 31680279) is (3-nitrophenyl) 3-bromo-5-chloro-2-methoxybenzenesulfonate.
What is the SMILES notation for (3-nitrophenyl) 3-bromo-5-chloro-2-methoxybenzenesulfonate?
The canonical SMILES for (3-nitrophenyl) 3-bromo-5-chloro-2-methoxybenzenesulfonate is COc1c(Br)cc(Cl)cc1S(=O)(=O)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl) 3-bromo-5-chloro-2-methoxybenzenesulfonate?
The InChIKey is XNVHULFNBKFDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO6S/c1-21-13-11(14)5-8(15)6-12(13)23(19,20)22-10-4-2-3-9(7-10)16(17)18/h2-7H,1H3.
What are the key properties of (3-nitrophenyl) 3-bromo-5-chloro-2-methoxybenzenesulfonate?
(3-nitrophenyl) 3-bromo-5-chloro-2-methoxybenzenesulfonate has a molecular weight of 422.64 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 3-bromo-5-chloro-2-methoxybenzenesulfonate is sourced from PubChem (CID 31680279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).