2-[4-(2-chloroethylsulfonyl)butanoylamino]-5-oxidanyl-naphthalene-1,7-disulfonic acid

Systemtic Name: 2-[4-(2-chloroethylsulfonyl)butanoylamino]-5-oxidanyl-naphthalene-1,7-disulfonic acid Openeye Name: 2-[4-(2-chloroethylsulfonyl)butanoylamino]-5-hydroxy-naphthalene-1,7-disulfonic acid CAS Name: 2-[[4-(2-chloroethylsulfonyl)-1-oxobutyl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid IUPAC Name: 2-[4-(2-chloroethylsulfonyl)butanoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid Traditional Name: 2-[4-(2-chloroethylsulfonyl)butanoylamino]-5-hydroxy-naphthalene-1,7-disulfonic acid Formula: C16H18ClNO10S3 MolecularWeight: 515.96282

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C2=CC(=CC(=C21)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)CCCS(=O)(=O)CCCl

Isomeric SMILES

C1=CC(=C(C2=CC(=CC(=C21)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)CCCS(=O)(=O)CCCl

InChI

InChI=1S/C16H18ClNO10S3/c17-5-7-29(21,22)6-1-2-15(20)18-13-4-3-11-12(16(13)31(26,27)28)8-10(9-14(11)19)30(23,24)25/h3-4,8-9,19H,1-2,5-7H2,(H,18,20)(H,23,24,25)(H,26,27,28)