(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate

C16H15FO2S — CID 173376214

IUPAC(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(S)c(F)c2)cc1
InChIInChI=1S/C16H15FO2S/c1-2-3-11-4-6-12(7-5-11)16(18)19-13-8-9-15(20)14(17)10-13/h4-10,20H,2-3H2,1H3
InChIKeyUNPNZAHHNCZFIN-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.29
Rot. Bonds4

About (3-fluoro-4-sulfanylphenyl) 4-propylbenzoate

(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate (PubChem CID 173376214) has the molecular formula C16H15FO2S and a molecular weight of 290.36 g/mol. Its IUPAC name is (3-fluoro-4-sulfanylphenyl) 4-propylbenzoate.

Molecular Properties

Compound Name(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate
PubChem CID173376214
Molecular FormulaC16H15FO2S
Molecular Weight290.36 g/mol
Exact Mass290.08
IUPAC Name(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(S)c(F)c2)cc1
InChIInChI=1S/C16H15FO2S/c1-2-3-11-4-6-12(7-5-11)16(18)19-13-8-9-15(20)14(17)10-13/h4-10,20H,2-3H2,1H3
InChIKeyUNPNZAHHNCZFIN-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
(5-fluoronaphthalen-2-yl) 4-propylbenzoate
CID 139854658
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
(4-propylphenyl) 4-bromobenzoate
CID 19184745
(2,4-difluorophenyl) 4-propylbenzoate
CID 23391163
(3-chloro-4-sulfanylphenyl) 4-ethylbenzoate
CID 173376426
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
(4-propylphenyl) 3-fluorobenzoate
CID 19175128
[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate
CID 123772310
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-sulfanylphenyl) 4-propylbenzoate?
The IUPAC name of (3-fluoro-4-sulfanylphenyl) 4-propylbenzoate (CID 173376214) is (3-fluoro-4-sulfanylphenyl) 4-propylbenzoate.
What is the SMILES notation for (3-fluoro-4-sulfanylphenyl) 4-propylbenzoate?
The canonical SMILES for (3-fluoro-4-sulfanylphenyl) 4-propylbenzoate is CCCc1ccc(C(=O)Oc2ccc(S)c(F)c2)cc1.
What is the InChIKey of (3-fluoro-4-sulfanylphenyl) 4-propylbenzoate?
The InChIKey is UNPNZAHHNCZFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO2S/c1-2-3-11-4-6-12(7-5-11)16(18)19-13-8-9-15(20)14(17)10-13/h4-10,20H,2-3H2,1H3.
What are the key properties of (3-fluoro-4-sulfanylphenyl) 4-propylbenzoate?
(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate has a molecular weight of 290.36 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-sulfanylphenyl) 4-propylbenzoate is sourced from PubChem (CID 173376214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).