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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)NC(=O)CCCS(=O)(=O)CCCl)O)S(=O)(=O)O

Isomeric SMILES

C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)NC(=O)CCCS(=O)(=O)CCCl)O)S(=O)(=O)O

InChI

InChI=1S/C16H18ClNO10S3/c17-3-5-29(21,22)4-1-2-15(20)18-13-8-11(30(23,24)25)6-10-7-12(31(26,27)28)9-14(19)16(10)13/h6-9,19H,1-5H2,(H,18,20)(H,23,24,25)(H,26,27,28)