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Chemical ID: 5123777
Chemical ID:
5123777
Name [?]:
1-methyl-4-pent-3-ynoxysulfonyl-benzene
SMILES [?]:
CC#CCCOS(=O)(=O)c1ccc(cc1)C
InChi [?]:
InChI=1/C12H14O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h6-9H,5,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,3,4,12,14,11,15,5,13,10,8,9,6,7/E:(6,7)(8,9)(13,14)/CRV:16.6/rA:16nCCCCCOSOOCCCCCCC/rB:s1;t2;s3;s4;s5;s6;d7;d7;s7;s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14O3S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.87397 |
Area: | 439.583 |
Solvation: | -2.11559 |
Coulombic: | -9.39884 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 238.304 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.53 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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