Chemical ID: 4931364

COc1cc(ccc1OS(=O)(=O)O)C=CC(=O)O
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

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Descriptor Annotations

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