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Chemical ID: 3964501
Chemical ID:
3964501
Name [?]:
1-bromo-4-methylsulfonyl-benzene
SMILES [?]:
CS(=O)(=O)c1ccc(cc1)Br
InChi [?]:
InChI=1/C7H7BrO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,9,6,10,8,5,11,3,4,2/E:(2,3)(4,5)(9,10)/CRV:11.6/rA:11nCSOOCCCCCCBr/rB:s1;d2;d2;s2;s5;d6;s7;d8;d5s9;s8;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H7BrO2S |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.02659 |
Area: | 330.329 |
Solvation: | -2.23163 |
Coulombic: | -3.08443 |
Bond Count [?]
All: | 11 |
Single: | 6 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 235.099 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.34 |
LogP (Chemaxon): | 1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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