4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-oxidanyl-naphthalene-1,7-disulfonic acid

Systemtic Name: 4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-oxidanyl-naphthalene-1,7-disulfonic acid Openeye Name: 4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxy-naphthalene-1,7-disulfonic acid CAS Name: 4-[[[3-(2-chloroethylsulfonyl)propylamino]-oxomethyl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid IUPAC Name: 4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid Traditional Name: 4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxy-naphthalene-1,7-disulfonic acid Formula: C16H19ClN2O10S3 MolecularWeight: 530.97746

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C2C=C(C=C(C2=C1NC(=O)NCCCS(=O)(=O)CCCl)O)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC(=C2C=C(C=C(C2=C1NC(=O)NCCCS(=O)(=O)CCCl)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C16H19ClN2O10S3/c17-4-7-30(22,23)6-1-5-18-16(21)19-12-2-3-14(32(27,28)29)11-8-10(31(24,25)26)9-13(20)15(11)12/h2-3,8-9,20H,1,4-7H2,(H2,18,19,21)(H,24,25,26)(H,27,28,29)