(4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate

C17H19IO3S — CID 174774825

IUPAC(4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate
SMILESCc1cccc(I)c1S(=O)(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H19IO3S/c1-12-6-5-7-15(18)16(12)22(19,20)21-14-10-8-13(9-11-14)17(2,3)4/h5-11H,1-4H3
InChIKeyRLOOQNZUGCQFQT-UHFFFAOYSA-N
MW430.31 g/mol
LogP4.66
Rot. Bonds3

About (4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate

(4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate (PubChem CID 174774825) has the molecular formula C17H19IO3S and a molecular weight of 430.31 g/mol. Its IUPAC name is (4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate
PubChem CID174774825
Molecular FormulaC17H19IO3S
Molecular Weight430.31 g/mol
Exact Mass430.01
IUPAC Name(4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate
SMILESCc1cccc(I)c1S(=O)(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H19IO3S/c1-12-6-5-7-15(18)16(12)22(19,20)21-14-10-8-13(9-11-14)17(2,3)4/h5-11H,1-4H3
InChIKeyRLOOQNZUGCQFQT-UHFFFAOYSA-N
XLogP4.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate?
The IUPAC name of (4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate (CID 174774825) is (4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate.
What is the SMILES notation for (4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate?
The canonical SMILES for (4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate is Cc1cccc(I)c1S(=O)(=O)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate?
The InChIKey is RLOOQNZUGCQFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IO3S/c1-12-6-5-7-15(18)16(12)22(19,20)21-14-10-8-13(9-11-14)17(2,3)4/h5-11H,1-4H3.
What are the key properties of (4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate?
(4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate has a molecular weight of 430.31 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate is sourced from PubChem (CID 174774825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).