Chemical ID: 6700604

c1cc(cc(c1)S(=O)(=O)N2CCCCCC2)C(=O)[O-]
Chemical ID:
6700604
Name [?]:
3-azepan-1-ylsulfonylbenzoate
SMILES [?]:
c1cc(cc(c1)S(=O)(=O)N2CCCCCC2)C(=O)[O-]
InChi [?]:
InChI=1/C13H17NO4S/c15-13(16)11-6-5-7-12(10-11)19(17,18)14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9H2,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:13,14,12,15,1,2,6,11,16,4,3,5,17,10,18,19,8,9,7/E:(1,2)(3,4)(8,9)(15,16)(17,18)/CRV:19.6/rA:19nCCCCCCSOONCCCCCCCOO-/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;s12;s13;s14;s10s15;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H16NO4S-
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:-31.6682
Area:443.0
Solvation:-42.7433
Coulombic:-9.56359
Bond Count [?]
All:20
Single:14
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:282.336
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.47
LogP (Chemaxon):1.81

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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