2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride

C13H17ClFNO2S — CID 86713327

IUPAC2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride
SMILESCCN1CC[C@H](Cc2cc(F)ccc2S(=O)(=O)Cl)C1
InChIInChI=1S/C13H17ClFNO2S/c1-2-16-6-5-10(9-16)7-11-8-12(15)3-4-13(11)19(14,17)18/h3-4,8,10H,2,5-7,9H2,1H3/t10-/m1/s1
InChIKeyWOOMGHYFYQDLPD-SNVBAGLBSA-N
MW305.80 g/mol
LogP2.64
Rot. Bonds4

About 2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride

2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride (PubChem CID 86713327) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is 2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride
PubChem CID86713327
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC Name2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride
SMILESCCN1CC[C@H](Cc2cc(F)ccc2S(=O)(=O)Cl)C1
InChIInChI=1S/C13H17ClFNO2S/c1-2-16-6-5-10(9-16)7-11-8-12(15)3-4-13(11)19(14,17)18/h3-4,8,10H,2,5-7,9H2,1H3/t10-/m1/s1
InChIKeyWOOMGHYFYQDLPD-SNVBAGLBSA-N
XLogP2.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride?
The IUPAC name of 2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride (CID 86713327) is 2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride?
The canonical SMILES for 2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride is CCN1CC[C@H](Cc2cc(F)ccc2S(=O)(=O)Cl)C1.
What is the InChIKey of 2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride?
The InChIKey is WOOMGHYFYQDLPD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c1-2-16-6-5-10(9-16)7-11-8-12(15)3-4-13(11)19(14,17)18/h3-4,8,10H,2,5-7,9H2,1H3/t10-/m1/s1.
What are the key properties of 2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride?
2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride has a molecular weight of 305.80 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 86713327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).