2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate

C16H15NO4S2 — CID 10360447

IUPAC2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C16H15NO4S2/c1-13-2-8-16(9-3-13)23(18,19)21-11-10-20-15-6-4-14(5-7-15)17-12-22/h2-9H,10-11H2,1H3
InChIKeyLILJDLJORCAIDG-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.51
Rot. Bonds7

About 2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate

2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate (PubChem CID 10360447) has the molecular formula C16H15NO4S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate
PubChem CID10360447
Molecular FormulaC16H15NO4S2
Molecular Weight349.43 g/mol
Exact Mass349.04
IUPAC Name2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C16H15NO4S2/c1-13-2-8-16(9-3-13)23(18,19)21-11-10-20-15-6-4-14(5-7-15)17-12-22/h2-9H,10-11H2,1H3
InChIKeyLILJDLJORCAIDG-UHFFFAOYSA-N
XLogP3.51
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate (CID 10360447) is 2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccc(N=C=S)cc2)cc1.
What is the InChIKey of 2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is LILJDLJORCAIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S2/c1-13-2-8-16(9-3-13)23(18,19)21-11-10-20-15-6-4-14(5-7-15)17-12-22/h2-9H,10-11H2,1H3.
What are the key properties of 2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate?
2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 349.43 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10360447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).