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Chemical ID: 3999639
Chemical ID:
3999639
Name [?]:
2-benzylsulfonylaminoacetic acid
SMILES [?]:
c1ccc(cc1)CS(=O)(=O)NCC(=O)O
InChi [?]:
InChI=1/C9H11NO4S/c11-9(12)6-10-15(13,14)7-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,12,7,4,13,11,14,15,9,10,8/E:(2,3)(4,5)(11,12)(13,14)/CRV:15.6/rA:15nCCCCCCCSOONCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;d8;s8;s11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11NO4S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.07727 |
Area: | 401.152 |
Solvation: | -3.95153 |
Coulombic: | -36.9681 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 229.254 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.25 |
LogP (Chemaxon): | 0.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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