4-[[4-(2-chloroethylsulfonylmethyl)phenyl]carbonylamino]-5-oxidanyl-naphthalene-2,7-disulfonic acid; 4-methylaniline

Systemtic Name: 4-[[4-(2-chloroethylsulfonylmethyl)phenyl]carbonylamino]-5-oxidanyl-naphthalene-2,7-disulfonic acid; 4-methylaniline Openeye Name: 4-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-5-hydroxy-naphthalene-2,7-disulfonic acid; 4-methylaniline CAS Name: 4-[[[4-(2-chloroethylsulfonylmethyl)phenyl]-oxomethyl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid; 4-methylaniline IUPAC Name: 4-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid; 4-methylaniline Traditional Name: 4-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-5-hydroxy-naphthalene-2,7-disulfonic acid; p-toluidine Formula: C27H27ClN2O10S3 MolecularWeight: 671.15868

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N.C1=CC(=CC=C1CS(=O)(=O)CCCl)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)N.C1=CC(=CC=C1CS(=O)(=O)CCCl)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O

InChI

InChI=1S/C20H18ClNO10S3.C7H9N/c21-5-6-33(25,26)11-12-1-3-13(4-2-12)20(24)22-17-9-15(34(27,28)29)7-14-8-16(35(30,31)32)10-18(23)19(14)17;1-6-2-4-7(8)5-3-6/h1-4,7-10,23H,5-6,11H2,(H,22,24)(H,27,28,29)(H,30,31,32);2-5H,8H2,1H3