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101033-03-8 | Benzoic acid, 4-(1,3-dithiolan-2-yl)-
CAS No: 101033-03-8 Catalog No: AG0003L8 MDL No:MFCD06254774
Product Description
Catalog Number:
AG0003L8
Chemical Name:
Benzoic acid, 4-(1,3-dithiolan-2-yl)-
CAS Number:
101033-03-8
Molecular Formula:
C10H10O2S2
Molecular Weight:
226.3152
MDL Number:
MFCD06254774
IUPAC Name:
4-(1,3-dithiolan-2-yl)benzoic acid
InChI:
InChI=1S/C10H10O2S2/c11-9(12)7-1-3-8(4-2-7)10-13-5-6-14-10/h1-4,10H,5-6H2,(H,11,12)
InChI Key:
TUFUEXHGSDXLLE-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)C1SCCS1
Properties
Complexity:
206
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.012g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
226.308g/mol
Monoisotopic Mass:
226.012g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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