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23455-88-1 | Benzenesulfonyl fluoride, 3-[[[(3-heptadecyl-1,5-dihydro-5-thioxo-4H-1,2,4-triazol-4-yl)amino]carbonyl]amino]-
CAS No: 23455-88-1 Catalog No: AG002NBF MDL No:
Product Description
Catalog Number:
AG002NBF
Chemical Name:
Benzenesulfonyl fluoride, 3-[[[(3-heptadecyl-1,5-dihydro-5-thioxo-4H-1,2,4-triazol-4-yl)amino]carbonyl]amino]-
CAS Number:
23455-88-1
Molecular Formula:
C26H42FN5O3S2
Molecular Weight:
555.7718
IUPAC Name:
3-[(3-heptadecyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)carbamoylamino]benzenesulfonyl fluoride
InChI:
InChI=1S/C26H42FN5O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-29-30-26(36)32(24)31-25(33)28-22-18-17-19-23(21-22)37(27,34)35/h17-19,21H,2-16,20H2,1H3,(H,30,36)(H2,28,31,33)
InChI Key:
PTXRDRHMHUOBAH-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCc1n[nH]c(=S)n1NC(=O)Nc1cccc(c1)S(=O)(=O)F
EC Number:
245-670-7
Properties
Complexity:
820
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
555.271g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
555.772g/mol
Monoisotopic Mass:
555.271g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.1
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