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Chemical ID: 3998264
Chemical ID:
3998264
Name [?]:
3-[bis(2-methoxyethyl)sulfamoyl]benzoic acid
SMILES [?]:
COCCN(CCOC)S(=O)(=O)c1cccc(c1)C(=O)O
InChi [?]:
InChI=1/C13H19NO6S/c1-19-8-6-14(7-9-20-2)21(17,18)12-5-3-4-11(10-12)13(15)16/h3-5,10H,6-9H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,9,15,16,14,4,6,3,7,18,17,13,19,5,20,21,11,12,2,8,10/E:(1,2)(6,7)(8,9)(15,16)(17,18)(19,20)/CRV:21.6/rA:21nCOCCNCCOCSOOCCCCCCCOO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;d10;d10;s10;s13;d14;s15;d16;d13s17;s17;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19NO6S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.51961 |
Area: | 477.391 |
Solvation: | -6.41516 |
Coulombic: | -47.8206 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 317.359 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 0.35 |
LogP (Chemaxon): | 0.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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