Chemical ID: 4485177

CCCCc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)OCCO3
Chemical ID:
4485177
Name [?]:
N-(4-butylphenyl)-2,5-dioxabicyclo[4.4.0]deca-7,9,11-triene-8-sulfonamide
SMILES [?]:
CCCCc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)OCCO3
InChi [?]:
InChI=1/C18H21NO4S/c1-2-3-4-14-5-7-15(8-6-14)19-24(20,21)16-9-10-17-18(13-16)23-12-11-22-17/h5-10,13,19H,2-4,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,6,10,7,9,16,17,23,22,20,5,8,15,18,19,11,13,14,24,21,12/E:(5,6)(7,8)(20,21)/CRV:24.6/rA:24nCCCCCCCCCCNSOOCCCCCCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;d12;s12;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H21NO4S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.2385
Area:543.31
Solvation:-3.34426
Coulombic:-29.5494
Bond Count [?]
All:26
Single:18
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:347.43
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.37
LogP (Chemaxon):3.58

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Descriptor Annotations

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