3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol

C13H10ClFO2S2 — CID 123432428

IUPAC3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol
SMILESCS(=O)(=O)c1ccc(Cl)c(-c2cccc(S)c2F)c1
InChIInChI=1S/C13H10ClFO2S2/c1-19(16,17)8-5-6-11(14)10(7-8)9-3-2-4-12(18)13(9)15/h2-7,18H,1H3
InChIKeyURVXGJFLZDBQFO-UHFFFAOYSA-N
MW316.81 g/mol
LogP3.84
Rot. Bonds2

About 3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol

3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol (PubChem CID 123432428) has the molecular formula C13H10ClFO2S2 and a molecular weight of 316.81 g/mol. Its IUPAC name is 3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol.

Molecular Properties

Compound Name3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol
PubChem CID123432428
Molecular FormulaC13H10ClFO2S2
Molecular Weight316.81 g/mol
Exact Mass315.98
IUPAC Name3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol
SMILESCS(=O)(=O)c1ccc(Cl)c(-c2cccc(S)c2F)c1
InChIInChI=1S/C13H10ClFO2S2/c1-19(16,17)8-5-6-11(14)10(7-8)9-3-2-4-12(18)13(9)15/h2-7,18H,1H3
InChIKeyURVXGJFLZDBQFO-UHFFFAOYSA-N
XLogP3.84
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 53.84
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

1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene
CID 118330518
N-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide
CID 129169364
2-(3-chloro-2-fluorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 81265420
4-(2-chloro-5-methylsulfonylphenyl)-1-methylpyrazol-5-amine
CID 117460274
1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene
CID 141198663
2-(3-chloro-2-fluorophenyl)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide
CID 70797233
N-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide
CID 130426363
2-chloro-1,3-difluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451001
1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451159
2-(3-chloro-2-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanol
CID 102867542
1-[2-chloro-5-(trifluoromethylsulfinyl)phenyl]-2-fluoro-3-methylbenzene
CID 144911819
2,4-bis(methylsulfonyl)benzenethiol
CID 18512491

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol?
The IUPAC name of 3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol (CID 123432428) is 3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol.
What is the SMILES notation for 3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol?
The canonical SMILES for 3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol is CS(=O)(=O)c1ccc(Cl)c(-c2cccc(S)c2F)c1.
What is the InChIKey of 3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol?
The InChIKey is URVXGJFLZDBQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO2S2/c1-19(16,17)8-5-6-11(14)10(7-8)9-3-2-4-12(18)13(9)15/h2-7,18H,1H3.
What are the key properties of 3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol?
3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol has a molecular weight of 316.81 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol is sourced from PubChem (CID 123432428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).