(3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate

C14H17FO3S — CID 107018803

IUPAC(3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate
SMILESCOC1CCCC(OC(=O)c2cc(S)ccc2F)C1
InChIInChI=1S/C14H17FO3S/c1-17-9-3-2-4-10(7-9)18-14(16)12-8-11(19)5-6-13(12)15/h5-6,8-10,19H,2-4,7H2,1H3
InChIKeyQOUARHLXXUTIPE-UHFFFAOYSA-N
MW284.35 g/mol
LogP3.23
Rot. Bonds3

About (3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate

(3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate (PubChem CID 107018803) has the molecular formula C14H17FO3S and a molecular weight of 284.35 g/mol. Its IUPAC name is (3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate.

Molecular Properties

Compound Name(3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate
PubChem CID107018803
Molecular FormulaC14H17FO3S
Molecular Weight284.35 g/mol
Exact Mass284.09
IUPAC Name(3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate
SMILESCOC1CCCC(OC(=O)c2cc(S)ccc2F)C1
InChIInChI=1S/C14H17FO3S/c1-17-9-3-2-4-10(7-9)18-14(16)12-8-11(19)5-6-13(12)15/h5-6,8-10,19H,2-4,7H2,1H3
InChIKeyQOUARHLXXUTIPE-UHFFFAOYSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxycyclohexyl) 2,3-difluorobenzoate
CID 62867405
(3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate
CID 115645314
(3-methoxycyclohexyl) 4-fluoro-2-methylbenzoate
CID 113268638
cyclobutyl 2-bromo-5-sulfanylbenzoate
CID 107018716
cyclohexyl 2-fluoro-5-methylbenzoate
CID 62947219
2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid
CID 107881229
[(1R,3S)-3-methoxycyclohexyl] 1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate
CID 99784735
tert-butyl 2-fluoro-5-sulfanylbenzoate
CID 107018184
(3-methoxycyclohexyl) 3-chlorosulfonylbenzoate
CID 65374740
(3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 64732439
(4-methylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 60674778
oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate
CID 107018460

Frequently Asked Questions

What is the IUPAC name of (3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate?
The IUPAC name of (3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate (CID 107018803) is (3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate.
What is the SMILES notation for (3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate?
The canonical SMILES for (3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate is COC1CCCC(OC(=O)c2cc(S)ccc2F)C1.
What is the InChIKey of (3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate?
The InChIKey is QOUARHLXXUTIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3S/c1-17-9-3-2-4-10(7-9)18-14(16)12-8-11(19)5-6-13(12)15/h5-6,8-10,19H,2-4,7H2,1H3.
What are the key properties of (3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate?
(3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate has a molecular weight of 284.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate is sourced from PubChem (CID 107018803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).