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Chemical ID: 4910462
Chemical ID:
4910462
Name [?]:
5-isopropylsulfonyl-4-phenyl-isothiazol-3-one
SMILES [?]:
CC(C)S(=O)(=O)c1c(c(=O)[nH]s1)c2ccccc2
InChi [?]:
InChI=1/C12H13NO3S2/c1-8(2)18(15,16)12-10(11(14)13-17-12)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,3,16,15,17,14,18,2,13,8,9,7,11,10,5,6,12,4/E:(1,2)(4,5)(6,7)(15,16)/CRV:18.6/rA:18nCCCSOOCCCONSCCCCCC/rB:s1;s2;s2;d4;d4;s4;d7;s8;d9;s9;s7s11;s8;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13NO3S2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.5169 |
Area: | 420.259 |
Solvation: | -2.98956 |
Coulombic: | -23.0865 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 283.369 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.99 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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