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Chemical ID: 6419867
Chemical ID:
6419867
Name [?]:
phenylmethanesulfonic acid
SMILES [?]:
c1ccc(cc1)CS(=O)(=O)O
InChi [?]:
InChI=1/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,4,9,10,11,8/E:(2,3)(4,5)(8,9,10)/CRV:11.6/rA:11nCCCCCCCSOOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;d8;s8;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H8O3S |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.61903 |
Area: | 315.928 |
Solvation: | -2.27917 |
Coulombic: | -15.4826 |
Bond Count [?]
All: | 11 |
Single: | 6 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 172.203 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.54 |
LogP (Chemaxon): | 0.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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