4-(Chlorosulfonyl)-2-nitrobenzoic Acid - CAS 54090-40-3
Catalog: |
BB069790 |
Product Name: |
4-(Chlorosulfonyl)-2-nitrobenzoic Acid |
CAS: |
54090-40-3 |
Synonyms: |
4-chlorosulfonyl-2-nitrobenzoic acid; Benzoic acid, 4-(chlorosulfonyl)-2-nitro-; 4-(Chlorosulfonyl)-2-nitrobenzoic Acid; 1,3-Benzenedicarboxylic acid, 1,3-dimethyl ester, polymer with 1,4-dimetyl 1,4-benzenedicarboxylate, 2,2-dimethyl-1,3-propanediol and 1,2-ethanediol |
IUPAC Name: | 4-chlorosulfonyl-2-nitrobenzoic acid |
Description: | 4-(Chlorosulfonyl)-2-nitrobenzoic Acid is an intermediate in the formation of (alkylsulfonyl)benzoic acids. |
Molecular Weight: | 265.63 |
Molecular Formula: | C7H4ClNO6S |
Canonical SMILES: | C1=CC(=C(C=C1S(=O)(=O)Cl)[N+](=O)[O-])C(=O)O |
InChI: | InChI=1S/C7H4ClNO6S/c8-16(14,15)4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11) |
InChI Key: | LJFTVGHGRFQBNF-UHFFFAOYSA-N |
References: | Brown, R.W. et al. J. Org. Chem., 56, 4974 (1991). |
Complexity: | 396 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 264.9447857 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 264.9447857 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 126Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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