4-phenylmethoxybutyl 4-methylbenzenesulfonate

C18H22O4S — CID 3448994

IUPAC4-phenylmethoxybutyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCOCc2ccccc2)cc1
InChIInChI=1S/C18H22O4S/c1-16-9-11-18(12-10-16)23(19,20)22-14-6-5-13-21-15-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyBRMUZNTZRATWRJ-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.70
Rot. Bonds9

About 4-phenylmethoxybutyl 4-methylbenzenesulfonate

4-phenylmethoxybutyl 4-methylbenzenesulfonate (PubChem CID 3448994) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-phenylmethoxybutyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-phenylmethoxybutyl 4-methylbenzenesulfonate
PubChem CID3448994
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name4-phenylmethoxybutyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCOCc2ccccc2)cc1
InChIInChI=1S/C18H22O4S/c1-16-9-11-18(12-10-16)23(19,20)22-14-6-5-13-21-15-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyBRMUZNTZRATWRJ-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.70
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 4-phenylmethoxybutyl 4-methylbenzenesulfonate?
The IUPAC name of 4-phenylmethoxybutyl 4-methylbenzenesulfonate (CID 3448994) is 4-phenylmethoxybutyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-phenylmethoxybutyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-phenylmethoxybutyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCOCc2ccccc2)cc1.
What is the InChIKey of 4-phenylmethoxybutyl 4-methylbenzenesulfonate?
The InChIKey is BRMUZNTZRATWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-16-9-11-18(12-10-16)23(19,20)22-14-6-5-13-21-15-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3.
What are the key properties of 4-phenylmethoxybutyl 4-methylbenzenesulfonate?
4-phenylmethoxybutyl 4-methylbenzenesulfonate has a molecular weight of 334.44 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxybutyl 4-methylbenzenesulfonate is sourced from PubChem (CID 3448994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).