(Q27231426)

Sodium 3-{cis-4-[(4-chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)cyclohexyl}propanoate (English)

13 October 2016

chemical formula

C₂₁H₂₀ClF₂NaO₄S

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C1=C(C=CC(=C1)Cl)S(=O)(=O)C2(CCC(CC2)CCC(=O)[O-])C3=C(C=CC(=C3)F)F.[Na+]

1 reference

mk-0752 sodium (English)

13 October 2016

isomeric SMILES

C1=C(C=CC(=C1)Cl)S(=O)(=O)[C@]2(CC[C@H](CC2)CCC(=O)[O-])C3=C(C=CC(=C3)F)F.[Na+]

1 reference

mk-0752 sodium (English)

InChI=1S/C21H21ClF2O4S.Na/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26;/h2-7,13-14H,1,8-12H2,(H,25,26);/q;+1/p-1/t14-,21+;

13 October 2016

Identifiers

InChI

1 reference

mk-0752 sodium (English)

WFPVQMLUYJLUCN-YQEPSNHFSA-M

13 October 2016

InChIKey

1 reference

mk-0752 sodium (English)

13 October 2016

1 reference

mk-0752 sodium (English)

13 October 2016

1 reference

Sodium 3-{cis-4-[(4-chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)cyclohexyl}propanoate (English)

13 October 2016

1 reference

mk-0752 sodium (English)