3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide

C12H14ClFO3S — CID 64906438

IUPAC3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide
SMILESCOc1ccc(C(Cl)C2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C12H14ClFO3S/c1-17-9-2-3-10(11(14)6-9)12(13)8-4-5-18(15,16)7-8/h2-3,6,8,12H,4-5,7H2,1H3
InChIKeyPNIDEVBVWXHRJQ-UHFFFAOYSA-N
MW292.76 g/mol
LogP2.55
Rot. Bonds3

About 3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide

3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide (PubChem CID 64906438) has the molecular formula C12H14ClFO3S and a molecular weight of 292.76 g/mol. Its IUPAC name is 3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide
PubChem CID64906438
Molecular FormulaC12H14ClFO3S
Molecular Weight292.76 g/mol
Exact Mass292.03
IUPAC Name3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide
SMILESCOc1ccc(C(Cl)C2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C12H14ClFO3S/c1-17-9-2-3-10(11(14)6-9)12(13)8-4-5-18(15,16)7-8/h2-3,6,8,12H,4-5,7H2,1H3
InChIKeyPNIDEVBVWXHRJQ-UHFFFAOYSA-N
XLogP2.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide
CID 64905816
(2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904360
3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide
CID 64903948
3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide
CID 62131365
3-[1-(2-bromo-5-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66034411
3-[chloro-(4-chloronaphthalen-1-yl)methyl]thiolane 1,1-dioxide
CID 79596837
1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene
CID 61084063
3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide
CID 115349559
3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033971
1-[bromo(cyclohexyl)methyl]-2-fluoro-4-methoxybenzene
CID 63443330
(1R,2S)-2-amino-1-cyclopropyl-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 171161417
3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide
CID 64904387

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide (CID 64906438) is 3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide is COc1ccc(C(Cl)C2CCS(=O)(=O)C2)c(F)c1.
What is the InChIKey of 3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide?
The InChIKey is PNIDEVBVWXHRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3S/c1-17-9-2-3-10(11(14)6-9)12(13)8-4-5-18(15,16)7-8/h2-3,6,8,12H,4-5,7H2,1H3.
What are the key properties of 3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide?
3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide has a molecular weight of 292.76 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 64906438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).