Chemical ID: 5575560

c1ccc(cc1)SC2c3ccccc3C(=O)O2
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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