Chemical ID: 4118428

CS(=O)(=O)c1ccc(cc1)C=CC(=O)O
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

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Descriptor Annotations

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