573965-48-7
4-(METHYLSULFONYL)-3-NITRO-BENZOIC ACID 2-OXO-2-(TRICYCLO[3.3.1.1(3,7)]DEC-1-YLAMINO)ETHYL ESTER
Name
4-(METHYLSULFONYL)-3-NITRO-BENZOIC ACID 2-OXO-2-(TRICYCLO[3.3.1.1(3,7)]DEC-1-YLAMINO)ETHYL ESTER
Formula
C20 H24 N2 O7 S
MolWeight
436.483
1Identification
【Name】
4-(METHYLSULFONYL)-3-NITRO-BENZOIC ACID 2-OXO-2-(TRICYCLO[3.3.1.1(3,7)]DEC-1-YLAMINO)ETHYL ESTER
【CAS】
【MDL】
MFCD04637528
【English Synonyms】
【Formula】
C20 H24 N2 O7 S
【MolWeight】
436.483
【Inchi】
InChI=1S/C20H24N2O7S/c1-30(27,28)17-3-2-15(7-16(17)22(25)26)19(24)29-11-18(23)21-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,21,23)/t12-,13+,14-,20-
【InChIKey】
InChIKey=BTXTVUJWNPMQBT-OYEQCZOJSA-N
【SMILES】
CS(=O)(=O)c1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)N[C@]23C[C@@H]4C[C@H](C2)C[C@@H](C4)C3
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:9
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
4-(METHYLSULFONYL)-3-NITRO-BENZOIC ACID 2-OXO-2-(TRICYCLO[3.3.1.1(3,7)]DEC-1-YLAMINO)ETHYL ESTER.cml
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