2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride

C7H5BrClNO5S — CID 171005589

IUPAC2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
SMILESCOc1cc(Br)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5BrClNO5S/c1-15-6-2-4(8)7(16(9,13)14)3-5(6)10(11)12/h2-3H,1H3
InChIKeyOLFSMFZBKNPIIL-UHFFFAOYSA-N
MW330.54 g/mol
LogP2.29
Rot. Bonds3

About 2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride

2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride (PubChem CID 171005589) has the molecular formula C7H5BrClNO5S and a molecular weight of 330.54 g/mol. Its IUPAC name is 2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
PubChem CID171005589
Molecular FormulaC7H5BrClNO5S
Molecular Weight330.54 g/mol
Exact Mass328.88
IUPAC Name2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
SMILESCOc1cc(Br)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5BrClNO5S/c1-15-6-2-4(8)7(16(9,13)14)3-5(6)10(11)12/h2-3H,1H3
InChIKeyOLFSMFZBKNPIIL-UHFFFAOYSA-N
XLogP2.29
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 52.29
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'}

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Related Compounds

methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
CID 167459516
4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride
CID 131393794
2-bromo-4-methoxy-5-nitrobenzoyl chloride
CID 171007108
4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 118845762
4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid
CID 22101406
1-bromo-4-chloro-2-methoxy-5-nitrobenzene
CID 126419830
1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539
4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride
CID 118845593
4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 60925968
5-bromo-4-fluoro-2-nitrobenzenesulfonyl chloride
CID 86775488
2-iodo-5-methoxy-3-nitrobenzenesulfonyl chloride
CID 172969205
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride (CID 171005589) is 2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride is COc1cc(Br)c(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride?
The InChIKey is OLFSMFZBKNPIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClNO5S/c1-15-6-2-4(8)7(16(9,13)14)3-5(6)10(11)12/h2-3H,1H3.
What are the key properties of 2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride?
2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride has a molecular weight of 330.54 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 171005589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).