1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine

C12H15ClFNO3S — CID 103541203

IUPAC1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
SMILESCOC1CCN(S(=O)(=O)c2ccc(F)c(CCl)c2)C1
InChIInChI=1S/C12H15ClFNO3S/c1-18-10-4-5-15(8-10)19(16,17)11-2-3-12(14)9(6-11)7-13/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyVTWJFBAHJOWETK-UHFFFAOYSA-N
MW307.77 g/mol
LogP1.97
Rot. Bonds4

About 1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine

1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine (PubChem CID 103541203) has the molecular formula C12H15ClFNO3S and a molecular weight of 307.77 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
PubChem CID103541203
Molecular FormulaC12H15ClFNO3S
Molecular Weight307.77 g/mol
Exact Mass307.04
IUPAC Name1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
SMILESCOC1CCN(S(=O)(=O)c2ccc(F)c(CCl)c2)C1
InChIInChI=1S/C12H15ClFNO3S/c1-18-10-4-5-15(8-10)19(16,17)11-2-3-12(14)9(6-11)7-13/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyVTWJFBAHJOWETK-UHFFFAOYSA-N
XLogP1.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 51.97
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

1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 103541366
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
[2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 103541465
1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
CID 131912181
4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine
CID 114540950
1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
CID 103541205
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine
CID 81427396
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531318
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine
CID 103541193
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methoxypiperidine
CID 103697564

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine?
The IUPAC name of 1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine (CID 103541203) is 1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine.
What is the SMILES notation for 1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine?
The canonical SMILES for 1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine is COC1CCN(S(=O)(=O)c2ccc(F)c(CCl)c2)C1.
What is the InChIKey of 1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine?
The InChIKey is VTWJFBAHJOWETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO3S/c1-18-10-4-5-15(8-10)19(16,17)11-2-3-12(14)9(6-11)7-13/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of 1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine?
1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine has a molecular weight of 307.77 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine is sourced from PubChem (CID 103541203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).