5-(Azepane-1-sulfonyl)-2-methoxy-benzoic acid - CAS 326907-67-9
Catalog: |
BB074253 |
Product Name: |
5-(Azepane-1-sulfonyl)-2-methoxy-benzoic acid |
CAS: |
326907-67-9 |
Synonyms: |
5-(Azepane-1-sulfonyl)-2-methoxy-benzoic acid; 5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid; 5-(azepane-1-sulfonyl)-2-methoxybenzoic acid |
IUPAC Name: | 5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid |
Description: | 5-(Azepane-1-sulfonyl)-2-methoxy-benzoic acid |
Molecular Weight: | 313.36 |
Molecular Formula: | C14H19NO5S |
Canonical SMILES: | COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)O |
InChI: | InChI=1S/C14H19NO5S/c1-20-13-7-6-11(10-12(13)14(16)17)21(18,19)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17) |
InChI Key: | SKOOSLKSZKOIFG-UHFFFAOYSA-N |
Complexity: | 451 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 313.09839388 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 313.09839388 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 92.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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