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Chemical ID: 5575560
Chemical ID:
5575560
Name [?]:
3-phenylsulfanyl-3H-isobenzofuran-1-one
SMILES [?]:
c1ccc(cc1)SC2c3ccccc3C(=O)O2
InChi [?]:
InChI=1/C14H10O2S/c15-13-11-8-4-5-9-12(11)14(16-13)17-10-6-2-1-3-7-10/h1-9,14H
InChi Info:
AuxInfo=1/0/N:1,2,6,12,11,3,5,13,10,4,14,9,15,8,16,17,7/E:(2,3)(6,7)/rA:17cCCCCCCSCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;s8s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10O2S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.11278 |
Area: | 412.076 |
Solvation: | -2.18912 |
Coulombic: | -23.2322 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 242.294 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.88 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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