2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide

C13H16ClFO3S — CID 104521361

IUPAC2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide
SMILESCOc1ccc(F)cc1C(Cl)C1CCCCS1(=O)=O
InChIInChI=1S/C13H16ClFO3S/c1-18-11-6-5-9(15)8-10(11)13(14)12-4-2-3-7-19(12,16)17/h5-6,8,12-13H,2-4,7H2,1H3
InChIKeyHODRSDHSHRNMBA-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.08
Rot. Bonds3

About 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide

2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide (PubChem CID 104521361) has the molecular formula C13H16ClFO3S and a molecular weight of 306.79 g/mol. Its IUPAC name is 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide
PubChem CID104521361
Molecular FormulaC13H16ClFO3S
Molecular Weight306.79 g/mol
Exact Mass306.05
IUPAC Name2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide
SMILESCOc1ccc(F)cc1C(Cl)C1CCCCS1(=O)=O
InChIInChI=1S/C13H16ClFO3S/c1-18-11-6-5-9(15)8-10(11)13(14)12-4-2-3-7-19(12,16)17/h5-6,8,12-13H,2-4,7H2,1H3
InChIKeyHODRSDHSHRNMBA-UHFFFAOYSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.08
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

2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521297
2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521373
2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521707
2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521661
1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104545857
(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518399
[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105300920
4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane
CID 55131402
2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521585
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104545953
[(1,1-dioxothian-2-yl)-(2-methoxy-5-methylphenyl)methyl]hydrazine
CID 105303562
[(2,5-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105305124

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide (CID 104521361) is 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide is COc1ccc(F)cc1C(Cl)C1CCCCS1(=O)=O.
What is the InChIKey of 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide?
The InChIKey is HODRSDHSHRNMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO3S/c1-18-11-6-5-9(15)8-10(11)13(14)12-4-2-3-7-19(12,16)17/h5-6,8,12-13H,2-4,7H2,1H3.
What are the key properties of 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide?
2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide has a molecular weight of 306.79 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 104521361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).