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Home > Nitro Compounds > 1253528-05-0
1253528-05-0 | 2-(cyanosulfanyl)-3-nitrobenzoic acid
CAS No: 1253528-05-0 Catalog No: AG00JWFK MDL No:MFCD17168334
Product Description
Catalog Number:
AG00JWFK
Chemical Name:
2-(cyanosulfanyl)-3-nitrobenzoic acid
CAS Number:
1253528-05-0
Molecular Formula:
C8H4N2O4S
Molecular Weight:
224.1934
MDL Number:
MFCD17168334
IUPAC Name:
3-nitro-2-thiocyanatobenzoic acid
InChI:
InChI=1S/C8H4N2O4S/c9-4-15-7-5(8(11)12)2-1-3-6(7)10(13)14/h1-3H,(H,11,12)
InChI Key:
XDKAYJMYOJXEAU-UHFFFAOYSA-N
SMILES:
N#CSc1c(cccc1[N+](=O)[O-])C(=O)O
Properties
Complexity:
318
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.989g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
224.19g/mol
Monoisotopic Mass:
223.989g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| Nitro-thiocyanobenzoic acid (NTCB) reactivity of cysteines beta100 and beta110 in porcine luteinizing hormone: metastability and hypothetical isomerization of the two disulfide bridges of its beta-subunit seatbelt. | Molecular and cellular endocrinology 20060309 |
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