5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolane-3-sulfonic acid

C12H14ClFO3S2 — CID 174584536

IUPAC5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolane-3-sulfonic acid
SMILESCC1SC(Cc2ccc(F)c(Cl)c2)CC1S(=O)(=O)O
InChIInChI=1S/C12H14ClFO3S2/c1-7-12(19(15,16)17)6-9(18-7)4-8-2-3-11(14)10(13)5-8/h2-3,5,7,9,12H,4,6H2,1H3,(H,15,16,17)
InChIKeyRHAKJVNEAZPRFD-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.17
Rot. Bonds3

About 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolane-3-sulfonic acid

5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolane-3-sulfonic acid (PubChem CID 174584536) has the molecular formula C12H14ClFO3S2 and a molecular weight of 324.83 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolane-3-sulfonic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolane-3-sulfonic acid
PubChem CID174584536
Molecular FormulaC12H14ClFO3S2
Molecular Weight324.83 g/mol
Exact Mass324.01
IUPAC Name5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolane-3-sulfonic acid
SMILESCC1SC(Cc2ccc(F)c(Cl)c2)CC1S(=O)(=O)O
InChIInChI=1S/C12H14ClFO3S2/c1-7-12(19(15,16)17)6-9(18-7)4-8-2-3-11(14)10(13)5-8/h2-3,5,7,9,12H,4,6H2,1H3,(H,15,16,17)
InChIKeyRHAKJVNEAZPRFD-UHFFFAOYSA-N
XLogP3.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolane-3-sulfonic acid?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolane-3-sulfonic acid (CID 174584536) is 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolane-3-sulfonic acid.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolane-3-sulfonic acid?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolane-3-sulfonic acid is CC1SC(Cc2ccc(F)c(Cl)c2)CC1S(=O)(=O)O.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolane-3-sulfonic acid?
The InChIKey is RHAKJVNEAZPRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3S2/c1-7-12(19(15,16)17)6-9(18-7)4-8-2-3-11(14)10(13)5-8/h2-3,5,7,9,12H,4,6H2,1H3,(H,15,16,17).
What are the key properties of 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolane-3-sulfonic acid?
5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolane-3-sulfonic acid has a molecular weight of 324.83 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolane-3-sulfonic acid is sourced from PubChem (CID 174584536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).