Chemical ID: 5093619

c1ccc(cc1)CCS(=O)(=O)O
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue