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Chemical ID: 5094664
Chemical ID:
5094664
Name [?]:
(methyl-phenyl-amino)methanesulfonic acid
SMILES [?]:
CN(CS(=O)(=O)O)c1ccccc1
InChi [?]:
InChI=1/C8H11NO3S/c1-9(7-13(10,11)12)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,11,10,12,9,13,3,8,2,5,6,7,4/E:(3,4)(5,6)(10,11,12)/CRV:13.6/rA:13cCNCSOOOCCCCCC/rB:s1;s2;s3;d4;d4;s4;s2;s8;d9;s10;d11;d8s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H11NO3S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.08954 |
Area: | 348.688 |
Solvation: | -2.62765 |
Coulombic: | -22.5793 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 201.244 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.69 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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