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116316-88-2 | Benzoic acid, 2-hydroxy-4-sulfo-, hydrate (1:2)
CAS No: 116316-88-2 Catalog No: AG000C6L MDL No:
Product Description
Catalog Number:
AG000C6L
Chemical Name:
Benzoic acid, 2-hydroxy-4-sulfo-, hydrate (1:2)
CAS Number:
116316-88-2
Molecular Formula:
C7H10O8S
Molecular Weight:
254.2145
IUPAC Name:
2-hydroxy-4-sulfobenzoic acid;dihydrate
InChI:
InChI=1S/C7H6O6S.2H2O/c8-6-3-4(14(11,12)13)1-2-5(6)7(9)10;;/h1-3,8H,(H,9,10)(H,11,12,13);2*1H2
InChI Key:
XKAICMWWNHJVPG-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1O)S(=O)(=O)O.O.O
Properties
Complexity:
316
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.01g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
254.209g/mol
Monoisotopic Mass:
254.01g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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