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Chemical ID: 4485177
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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