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Chemical ID: 4931364
Chemical ID:
4931364
Name [?]:
3-(3-methoxy-4-sulfooxy-phenyl)prop-2-enoic acid
SMILES [?]:
COc1cc(ccc1OS(=O)(=O)O)C=CC(=O)O
InChi [?]:
InChI=1/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,6,14,7,15,4,5,8,3,16,17,18,11,12,13,2,9,10/E:(11,12)(13,14,15)/CRV:18.6/rA:18nCOCCCCCCOSOOOCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;d10;s10;s5;w14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10O7S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.65245 |
Area: | 410.029 |
Solvation: | -4.59828 |
Coulombic: | -53.4994 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 274.248 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 0.07 |
LogP (Chemaxon): | 0.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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