200,000+ products from a single source!
sales@angenechem.com
Home > Other Building Blocks > 116316-70-2
116316-70-2 | Benzoic acid, 2-hydroxy-4-sulfo-, compd. with 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane (1:1)
CAS No: 116316-70-2 Catalog No: AG000C6Q MDL No:
Product Description
Catalog Number:
AG000C6Q
Chemical Name:
Benzoic acid, 2-hydroxy-4-sulfo-, compd. with 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane (1:1)
CAS Number:
116316-70-2
Molecular Formula:
C13H18N4O6S
Molecular Weight:
358.3702
IUPAC Name:
2-hydroxy-4-sulfobenzoic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
InChI:
InChI=1S/C7H6O6S.C6H12N4/c8-6-3-4(14(11,12)13)1-2-5(6)7(9)10;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-3,8H,(H,9,10)(H,11,12,13);1-6H2
InChI Key:
FCSASSWBAVINBK-UHFFFAOYSA-N
SMILES:
C1N2CN3CN1CN(C2)C3.OC(=O)c1ccc(cc1O)S(=O)(=O)O
Properties
Complexity:
400
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.095g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
358.369g/mol
Monoisotopic Mass:
358.095g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.