Chemical ID: 4910462

CC(C)S(=O)(=O)c1c(c(=O)[nH]s1)c2ccccc2
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

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Descriptor Annotations

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