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Chemical ID: 4260379
Chemical ID:
4260379
Name [?]:
4-methylbenzenesulfonic acid
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)O
InChi [?]:
InChI=1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,2,5,9,10,11,8/E:(2,3)(4,5)(8,9,10)/CRV:11.6/rA:11nCCCCCCCSOOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H8O3S |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.30076 |
Area: | 314.158 |
Solvation: | -1.55318 |
Coulombic: | -16.9211 |
Bond Count [?]
All: | 11 |
Single: | 6 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 172.203 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.99 |
LogP (Chemaxon): | 1.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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