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Chemical ID: 4516403
Chemical ID:
4516403
Name [?]:
anilinomethanesulfonate
SMILES [?]:
c1ccc(cc1)NCS(=O)(=O)[O-]
InChi [?]:
InChI=1/C7H9NO3S/c9-12(10,11)6-8-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,9,10,11)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,8,4,7,10,11,12,9/E:(2,3)(4,5)(9,10,11)/CRV:12.6/rA:12nCCCCCCNCSOOO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;d9;s9;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H8NO3S- |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.6948 |
Area: | 334.782 |
Solvation: | -42.0644 |
Coulombic: | 7.29874 |
Bond Count [?]
All: | 12 |
Single: | 7 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 186.209 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.13 |
LogP (Chemaxon): | 0.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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