3-Methanesulfonyl-4-nitrobenzoic acid - CAS 1415819-84-9
Catalog: |
BB060217 |
Product Name: |
3-Methanesulfonyl-4-nitrobenzoic acid |
CAS: |
1415819-84-9 |
Synonyms: |
3-Methanesulfonyl-4-nitrobenzoic acid; 3-methylsulfonyl-4-nitrobenzoic acid; 3-Methanesulfonyl-4-nitrobenzoicacid |
IUPAC Name: | 3-methylsulfonyl-4-nitrobenzoic acid |
Description: | 3-Methanesulfonyl-4-nitrobenzoic acid |
Molecular Weight: | 245.21 |
Molecular Formula: | C8H7NO6S |
Canonical SMILES: | CS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-] |
InChI: | InChI=1S/C8H7NO6S/c1-16(14,15)7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3,(H,10,11) |
InChI Key: | MXGMNAUBXXGJMP-UHFFFAOYSA-N |
Complexity: | 392 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 244.99940812 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 244.99940812 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 126Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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