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Chemical ID: 5093619
Chemical ID:
5093619
Name [?]:
2-phenylethanesulfonic acid
SMILES [?]:
c1ccc(cc1)CCS(=O)(=O)O
InChi [?]:
InChI=1/C8H10O3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,8,4,10,11,12,9/E:(2,3)(4,5)(9,10,11)/CRV:12.6/rA:12nCCCCCCCCSOOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;d9;s9;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H10O3S |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.54439 |
Area: | 348.385 |
Solvation: | -2.16523 |
Coulombic: | -15.3875 |
Bond Count [?]
All: | 12 |
Single: | 7 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 186.229 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.9 |
LogP (Chemaxon): | 0.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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