Name: Name:2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Brand: Angene
SKU: AG00I7AH
Rating: 90 (10 reviews)

2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

CAS No.:

36842-73-6

Catalog Number:

AG00I7AH

Molecular Formula:

C17H17NO4S

Molecular Weight:

331.3862

Catalog Number:

AG00I7AH

Chemical Name:

2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

CAS Number:

36842-73-6

Molecular Formula:

C17H17NO4S

Molecular Weight:

331.3862

MDL Number:

MFCD00532904

IUPAC Name:

2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

InChI:

InChI=1S/C17H17NO4S/c1-12-6-8-15(9-7-12)23(21,22)18-11-14-5-3-2-4-13(14)10-16(18)17(19)20/h2-9,16H,10-11H2,1H3,(H,19,20)

InChI Key:

AIQIQJGSMJPTIG-UHFFFAOYSA-N

SMILES:

OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(cc1)C

Complexity:

533

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

331.088g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

331.386g/mol

Monoisotopic Mass:

331.088g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

83.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.6