2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate

C15H15ClO4S — CID 11823601

IUPAC2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccccc2Cl)cc1
InChIInChI=1S/C15H15ClO4S/c1-12-6-8-13(9-7-12)21(17,18)20-11-10-19-15-5-3-2-4-14(15)16/h2-9H,10-11H2,1H3
InChIKeyDKFYCKUSWAIVBA-UHFFFAOYSA-N
MW326.80 g/mol
LogP3.43
Rot. Bonds6

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

2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate (PubChem CID 11823601) has the molecular formula C15H15ClO4S and a molecular weight of 326.80 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate
PubChem CID11823601
Molecular FormulaC15H15ClO4S
Molecular Weight326.80 g/mol
Exact Mass326.04
IUPAC Name2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccccc2Cl)cc1
InChIInChI=1S/C15H15ClO4S/c1-12-6-8-13(9-7-12)21(17,18)20-11-10-19-15-5-3-2-4-14(15)16/h2-9H,10-11H2,1H3
InChIKeyDKFYCKUSWAIVBA-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate
CID 71573480
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 102068242
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279
2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
CID 144959689
2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate
CID 86609999
2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate
CID 138392453
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate
CID 126673442
[2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate
CID 21274750

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate (CID 11823601) is 2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccccc2Cl)cc1.
What is the InChIKey of 2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is DKFYCKUSWAIVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO4S/c1-12-6-8-13(9-7-12)21(17,18)20-11-10-19-15-5-3-2-4-14(15)16/h2-9H,10-11H2,1H3.
What are the key properties of 2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate?
2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 326.80 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11823601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).