Chemical ID: 3995892

CCN(CC)S(=O)(=O)c1cc(ccc1C)C(=O)O
Chemical ID:
3995892
Name [?]:
3-(diethylsulfamoyl)-4-methyl-benzoic acid
SMILES [?]:
CCN(CC)S(=O)(=O)c1cc(ccc1C)C(=O)O
InChi [?]:
InChI=1/C12H17NO4S/c1-4-13(5-2)18(16,17)11-8-10(12(14)15)7-6-9(11)3/h6-8H,4-5H2,1-3H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,5,15,2,4,13,12,10,14,11,9,16,3,17,18,7,8,6/E:(1,2)(4,5)(14,15)(16,17)/CRV:18.6/rA:18nCCNCCSOOCCCCCCCCOO/rB:s1;s2;s3;s4;s3;d6;d6;s6;s9;d10;s11;d12;d9s13;s14;s11;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H17NO4S
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.21541
Area:432.309
Solvation:-2.59231
Coulombic:-34.89
Bond Count [?]
All:18
Single:12
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:271.334
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.8
LogP (Chemaxon):1.84

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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