(5-amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate

C14H14INO3S — CID 24882132

IUPAC(5-amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(N)c(I)cc2C)cc1
InChIInChI=1S/C14H14INO3S/c1-9-3-5-11(6-4-9)20(17,18)19-14-8-13(16)12(15)7-10(14)2/h3-8H,16H2,1-2H3
InChIKeyNWNOCPBXYIXFQC-UHFFFAOYSA-N
MW403.24 g/mol
LogP3.26
Rot. Bonds3

About (5-amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate

(5-amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate (PubChem CID 24882132) has the molecular formula C14H14INO3S and a molecular weight of 403.24 g/mol. Its IUPAC name is (5-amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate
PubChem CID24882132
Molecular FormulaC14H14INO3S
Molecular Weight403.24 g/mol
Exact Mass402.97
IUPAC Name(5-amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(N)c(I)cc2C)cc1
InChIInChI=1S/C14H14INO3S/c1-9-3-5-11(6-4-9)20(17,18)19-14-8-13(16)12(15)7-10(14)2/h3-8H,16H2,1-2H3
InChIKeyNWNOCPBXYIXFQC-UHFFFAOYSA-N
XLogP3.26
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

p-Toluenesulfonic acid, m-nitrophenyl ester
CID 94890
4-tert-butyl-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
CID 838083
N-(3-hydroxy-4-methylphenyl)-4-phenylbenzenesulfonamide
CID 3548703
N-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3692443
n-(3-Methoxy-4-methylphenyl)benzenesulfonamide
CID 248885
N-(3-hydroxy-4-methylphenyl)-4-iodobenzenesulfonamide
CID 3777511
N-(3-hydroxy-2,4-dimethylphenyl)benzenesulfonamide
CID 44568854
N-(m-Hydroxyphenyl)-p-toluenesulphonamide
CID 77347
4-Aminophenyl 4-methylbenzenesulfonate
CID 572624
p-Toluenesulfonic acid 3-aminophenyl ester
CID 12636920
2-Aminophenyl 4-methylbenzene-1-sulfonate
CID 12936648
Phenol, 3-amino-, 1-benzenesulfonate
CID 117791

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (5-amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate (CID 24882132) is (5-amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(N)c(I)cc2C)cc1.
What is the InChIKey of (5-amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate?
The InChIKey is NWNOCPBXYIXFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO3S/c1-9-3-5-11(6-4-9)20(17,18)19-14-8-13(16)12(15)7-10(14)2/h3-8H,16H2,1-2H3.
What are the key properties of (5-amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate?
(5-amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate has a molecular weight of 403.24 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-iodo-2-methylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 24882132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).