2-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl 4-methylbenzenesulfonate

C30H29FO4S — CID 86690053

IUPAC2-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCCCc1ccc(-c2ccc(-c3ccc(OCCOS(=O)(=O)c4ccc(C)cc4)cc3)cc2F)cc1
InChIInChI=1S/C30H29FO4S/c1-3-4-23-7-9-25(10-8-23)29-18-13-26(21-30(29)31)24-11-14-27(15-12-24)34-19-20-35-36(32,33)28-16-5-22(2)6-17-28/h5-18,21H,3-4,19-20H2,1-2H3
InChIKeyWHAQENBRJFUSJF-UHFFFAOYSA-N
MW504.62 g/mol
LogP7.20
Rot. Bonds10

About 2-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl 4-methylbenzenesulfonate

2-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 86690053) has the molecular formula C30H29FO4S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID86690053
Molecular FormulaC30H29FO4S
Molecular Weight504.62 g/mol
Exact Mass504.18
IUPAC Name2-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCCCc1ccc(-c2ccc(-c3ccc(OCCOS(=O)(=O)c4ccc(C)cc4)cc3)cc2F)cc1
InChIInChI=1S/C30H29FO4S/c1-3-4-23-7-9-25(10-8-23)29-18-13-26(21-30(29)31)24-11-14-27(15-12-24)34-19-20-35-36(32,33)28-16-5-22(2)6-17-28/h5-18,21H,3-4,19-20H2,1-2H3
InChIKeyWHAQENBRJFUSJF-UHFFFAOYSA-N
XLogP7.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 57.20
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-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl 4-methylbenzenesulfonate (CID 86690053) is 2-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl 4-methylbenzenesulfonate is CCCc1ccc(-c2ccc(-c3ccc(OCCOS(=O)(=O)c4ccc(C)cc4)cc3)cc2F)cc1.
What is the InChIKey of 2-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is WHAQENBRJFUSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FO4S/c1-3-4-23-7-9-25(10-8-23)29-18-13-26(21-30(29)31)24-11-14-27(15-12-24)34-19-20-35-36(32,33)28-16-5-22(2)6-17-28/h5-18,21H,3-4,19-20H2,1-2H3.
What are the key properties of 2-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl 4-methylbenzenesulfonate?
2-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 504.62 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86690053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).