4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid

C7H3BrClNO6S — CID 22101406

IUPAC4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cl)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H3BrClNO6S/c8-4-2-5(10(13)14)3(7(11)12)1-6(4)17(9,15)16/h1-2H,(H,11,12)
InChIKeyYRVXHBQPNVULJD-UHFFFAOYSA-N
MW344.53 g/mol
LogP1.98
Rot. Bonds3

About 4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid

4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid (PubChem CID 22101406) has the molecular formula C7H3BrClNO6S and a molecular weight of 344.53 g/mol. Its IUPAC name is 4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid
PubChem CID22101406
Molecular FormulaC7H3BrClNO6S
Molecular Weight344.53 g/mol
Exact Mass342.86
IUPAC Name4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cl)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H3BrClNO6S/c8-4-2-5(10(13)14)3(7(11)12)1-6(4)17(9,15)16/h1-2H,(H,11,12)
InChIKeyYRVXHBQPNVULJD-UHFFFAOYSA-N
XLogP1.98
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 51.98
H-Bond Donors ≤ 51
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

2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 171005589
4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
CID 118811260
5-bromo-4-fluoro-2-nitrobenzenesulfonyl chloride
CID 86775488
4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 118845762
2-bromo-4-iodo-5-nitrobenzoic acid
CID 130624780
5-bromo-2-chloro-3-nitrobenzoic acid
CID 22403367
5-(bromomethyl)-4-methyl-2-nitrobenzoic acid
CID 171012186
5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 23033925
methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate
CID 131511242
2,5-dibromo-3-chlorosulfonylbenzoic acid
CID 114356378
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
4-bromo-5-fluoro-2-nitrobenzoyl chloride
CID 124925511

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid?
The IUPAC name of 4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid (CID 22101406) is 4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid.
What is the SMILES notation for 4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid?
The canonical SMILES for 4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid is O=C(O)c1cc(S(=O)(=O)Cl)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid?
The InChIKey is YRVXHBQPNVULJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClNO6S/c8-4-2-5(10(13)14)3(7(11)12)1-6(4)17(9,15)16/h1-2H,(H,11,12).
What are the key properties of 4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid?
4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid has a molecular weight of 344.53 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid is sourced from PubChem (CID 22101406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).