(2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride

C18H24F6O3S — CID 173376195

IUPAC(2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride
SMILESCCCCCOc1ccc(C(=O)OSc2ccccc2F)cc1.F.F.F.F.F
InChIInChI=1S/C18H19FO3S.5FH/c1-2-3-6-13-21-15-11-9-14(10-12-15)18(20)22-23-17-8-5-4-7-16(17)19;;;;;/h4-5,7-12H,2-3,6,13H2,1H3;5*1H
InChIKeyWGTBJFMLKPIKQL-UHFFFAOYSA-N
MW434.44 g/mol
LogP6.02
Rot. Bonds8

About (2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride

(2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride (PubChem CID 173376195) has the molecular formula C18H24F6O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is (2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride.

Molecular Properties

Compound Name(2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride
PubChem CID173376195
Molecular FormulaC18H24F6O3S
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Name(2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride
SMILESCCCCCOc1ccc(C(=O)OSc2ccccc2F)cc1.F.F.F.F.F
InChIInChI=1S/C18H19FO3S.5FH/c1-2-3-6-13-21-15-11-9-14(10-12-15)18(20)22-23-17-8-5-4-7-16(17)19;;;;;/h4-5,7-12H,2-3,6,13H2,1H3;5*1H
InChIKeyWGTBJFMLKPIKQL-UHFFFAOYSA-N
XLogP6.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride
CID 19993144
(2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride
CID 173376112
(2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate
CID 102018045
(2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
CID 102018022
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
2-fluoro-N'-(4-pentoxybenzoyl)benzohydrazide
CID 9402566
[2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate
CID 132552787
(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102018013
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride?
The IUPAC name of (2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride (CID 173376195) is (2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride.
What is the SMILES notation for (2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride?
The canonical SMILES for (2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride is CCCCCOc1ccc(C(=O)OSc2ccccc2F)cc1.F.F.F.F.F.
What is the InChIKey of (2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride?
The InChIKey is WGTBJFMLKPIKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO3S.5FH/c1-2-3-6-13-21-15-11-9-14(10-12-15)18(20)22-23-17-8-5-4-7-16(17)19;;;;;/h4-5,7-12H,2-3,6,13H2,1H3;5*1H.
What are the key properties of (2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride?
(2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride has a molecular weight of 434.44 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)sulfanyl 4-pentoxybenzoate;pentahydrofluoride is sourced from PubChem (CID 173376195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).