2-phenylmethoxyethyl 4-methylbenzenesulfonate

C16H18O4S — CID 561375

IUPAC2-phenylmethoxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCc2ccccc2)cc1
InChIInChI=1S/C16H18O4S/c1-14-7-9-16(10-8-14)21(17,18)20-12-11-19-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKeyHFNFGZWMDNDYNJ-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.92
Rot. Bonds7

About 2-phenylmethoxyethyl 4-methylbenzenesulfonate

2-phenylmethoxyethyl 4-methylbenzenesulfonate (PubChem CID 561375) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-phenylmethoxyethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-phenylmethoxyethyl 4-methylbenzenesulfonate
PubChem CID561375
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name2-phenylmethoxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCc2ccccc2)cc1
InChIInChI=1S/C16H18O4S/c1-14-7-9-16(10-8-14)21(17,18)20-12-11-19-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKeyHFNFGZWMDNDYNJ-UHFFFAOYSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-phenylmethoxyethyl 4-methylbenzenesulfonate (CID 561375) is 2-phenylmethoxyethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-phenylmethoxyethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-phenylmethoxyethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCc2ccccc2)cc1.
What is the InChIKey of 2-phenylmethoxyethyl 4-methylbenzenesulfonate?
The InChIKey is HFNFGZWMDNDYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-14-7-9-16(10-8-14)21(17,18)20-12-11-19-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3.
What are the key properties of 2-phenylmethoxyethyl 4-methylbenzenesulfonate?
2-phenylmethoxyethyl 4-methylbenzenesulfonate has a molecular weight of 306.38 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 561375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).