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79504-96-4 | 5-[(PHENYLTHIO)METHYL]-2-FUROIC ACID
CAS No: 79504-96-4 Catalog No: AG0051EH MDL No:MFCD06803197
Product Description
Catalog Number:
AG0051EH
Chemical Name:
5-[(PHENYLTHIO)METHYL]-2-FUROIC ACID
CAS Number:
79504-96-4
Molecular Formula:
C12H10O3S
Molecular Weight:
234.2710
MDL Number:
MFCD06803197
IUPAC Name:
5-(phenylsulfanylmethyl)furan-2-carboxylic acid
InChI:
InChI=1S/C12H10O3S/c13-12(14)11-7-6-9(15-11)8-16-10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
InChI Key:
VCYCOVZXZLKXFK-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(o1)CSc1ccccc1
Properties
Complexity:
238
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.035g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
234.269g/mol
Monoisotopic Mass:
234.035g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
75.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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