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465514-21-0 | 4-[(1,1-DIOXO-1LAMBDA6,4-THIAZINAN-4-YL)METHYL]BENZOIC ACID
CAS No: 465514-21-0 Catalog No: AG00D9OF MDL No:MFCD03086503
Product Description
Catalog Number:
AG00D9OF
Chemical Name:
4-[(1,1-DIOXO-1LAMBDA6,4-THIAZINAN-4-YL)METHYL]BENZOIC ACID
CAS Number:
465514-21-0
Molecular Formula:
C12H15NO4S
Molecular Weight:
269.3168
MDL Number:
MFCD03086503
IUPAC Name:
4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid
InChI:
InChI=1S/C12H15NO4S/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-18(16,17)8-6-13/h1-4H,5-9H2,(H,14,15)
InChI Key:
HMVAVIKQXATKEL-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)CN1CCS(=O)(=O)CC1
Properties
Complexity:
379
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.072g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
269.315g/mol
Monoisotopic Mass:
269.072g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.8
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