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Chemical ID: 3990381
Chemical ID:
3990381
Name [?]:
4-fluoro-3-morpholinosulfonyl-benzoic acid
SMILES [?]:
c1cc(c(cc1C(=O)O)S(=O)(=O)N2CCOCC2)F
InChi [?]:
InChI=1/C11H12FNO5S/c12-9-2-1-8(11(14)15)7-10(9)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,14,18,15,17,5,6,3,4,7,19,13,8,9,11,12,16,10/E:(3,4)(5,6)(14,15)(16,17)/CRV:19.6/rA:19nCCCCCCCOOSOONCCOCCF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;d10;s10;s13;s14;s15;s16;s13s17;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12FNO5S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.99403 |
Area: | 431.453 |
Solvation: | -4.79229 |
Coulombic: | -44.9334 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 289.281 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.49 |
LogP (Chemaxon): | 0.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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