fluoro 2-sulfanylbenzoate

C7H5FO2S — CID 143951805

IUPACfluoro 2-sulfanylbenzoate
SMILESO=C(OF)c1ccccc1S
InChIInChI=1S/C7H5FO2S/c8-10-7(9)5-3-1-2-4-6(5)11/h1-4,11H
InChIKeyCIMFUCXLZJMJHQ-UHFFFAOYSA-N
MW172.18 g/mol
LogP2.02
Rot. Bonds1

About fluoro 2-sulfanylbenzoate

fluoro 2-sulfanylbenzoate (PubChem CID 143951805) has the molecular formula C7H5FO2S and a molecular weight of 172.18 g/mol. Its IUPAC name is fluoro 2-sulfanylbenzoate.

Molecular Properties

Compound Namefluoro 2-sulfanylbenzoate
PubChem CID143951805
Molecular FormulaC7H5FO2S
Molecular Weight172.18 g/mol
Exact Mass172.00
IUPAC Namefluoro 2-sulfanylbenzoate
SMILESO=C(OF)c1ccccc1S
InChIInChI=1S/C7H5FO2S/c8-10-7(9)5-3-1-2-4-6(5)11/h1-4,11H
InChIKeyCIMFUCXLZJMJHQ-UHFFFAOYSA-N
XLogP2.02
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid
CID 165348804
methyl 2-sulfanylbenzoate;sulfuryl dichloride
CID 87177187
2-sulfanylbenzoic acid
CID 5443
2-methylpentyl 2-sulfanylbenzoate
CID 107019144
1-ethoxypropan-2-yl 2-sulfanylbenzoate
CID 107019199
phenacyl 2-sulfanylbenzoate
CID 135032600
2-methylprop-2-enyl 2-sulfanylbenzoate
CID 139918623
[tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate
CID 554841
2-sulfanylbenzoyl chloride;hydrochloride
CID 162321706
fluoro 2-methylsulfonylbenzoate
CID 118224514
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate
CID 71446016
2-cyclopropylethyl 2-sulfanylbenzoate
CID 106207984

Frequently Asked Questions

What is the IUPAC name of fluoro 2-sulfanylbenzoate?
The IUPAC name of fluoro 2-sulfanylbenzoate (CID 143951805) is fluoro 2-sulfanylbenzoate.
What is the SMILES notation for fluoro 2-sulfanylbenzoate?
The canonical SMILES for fluoro 2-sulfanylbenzoate is O=C(OF)c1ccccc1S.
What is the InChIKey of fluoro 2-sulfanylbenzoate?
The InChIKey is CIMFUCXLZJMJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO2S/c8-10-7(9)5-3-1-2-4-6(5)11/h1-4,11H.
What are the key properties of fluoro 2-sulfanylbenzoate?
fluoro 2-sulfanylbenzoate has a molecular weight of 172.18 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-sulfanylbenzoate is sourced from PubChem (CID 143951805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).