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Home > Indoles and Oxindole > 138081-47-7
138081-47-7 | 3H-Benz[e]indole-3-butanesulfonic acid, 1,2-dihydro-1,1,2-trimethyl-
CAS No: 138081-47-7 Catalog No: AG0017YA MDL No:
Product Description
Catalog Number:
AG0017YA
Chemical Name:
3H-Benz[e]indole-3-butanesulfonic acid, 1,2-dihydro-1,1,2-trimethyl-
CAS Number:
138081-47-7
Molecular Formula:
C19H25NO3S
Molecular Weight:
347.4717
IUPAC Name:
4-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid
InChI:
InChI=1S/C19H25NO3S/c1-14-19(2,3)18-16-9-5-4-8-15(16)10-11-17(18)20(14)12-6-7-13-24(21,22)23/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,21,22,23)
InChI Key:
MHUPRHDWBWHQHX-UHFFFAOYSA-N
SMILES:
CC1N(CCCCS(=O)(=O)O)c2c(C1(C)C)c1ccccc1cc2
Properties
Complexity:
539
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.156g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
347.473g/mol
Monoisotopic Mass:
347.156g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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