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Chemical ID: 4118428
Chemical ID:
4118428
Name [?]:
3-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILES [?]:
CS(=O)(=O)c1ccc(cc1)C=CC(=O)O
InChi [?]:
InChI=1/C10H10O4S/c1-15(13,14)9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,7,9,11,6,10,12,8,5,13,14,15,3,4,2/E:(2,3)(5,6)(11,12)(13,14)/CRV:15.6/rA:15nCSOOCCCCCCCCCOO/rB:s1;d2;d2;s2;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10O4S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.14524 |
Area: | 382.38 |
Solvation: | -3.41425 |
Coulombic: | -29.6527 |
Bond Count [?]
All: | 15 |
Single: | 8 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 226.25 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.43 |
LogP (Chemaxon): | 0.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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