3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride

C12H15ClFNO3S — CID 82916897

IUPAC3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OCCN2CCCC2)c(F)c1
InChIInChI=1S/C12H15ClFNO3S/c13-19(16,17)10-3-4-12(11(14)9-10)18-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2
InChIKeyWGASHKKWMBKZLJ-UHFFFAOYSA-N
MW307.77 g/mol
LogP2.23
Rot. Bonds5

About 3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride

3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride (PubChem CID 82916897) has the molecular formula C12H15ClFNO3S and a molecular weight of 307.77 g/mol. Its IUPAC name is 3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
PubChem CID82916897
Molecular FormulaC12H15ClFNO3S
Molecular Weight307.77 g/mol
Exact Mass307.04
IUPAC Name3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OCCN2CCCC2)c(F)c1
InChIInChI=1S/C12H15ClFNO3S/c13-19(16,17)10-3-4-12(11(14)9-10)18-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2
InChIKeyWGASHKKWMBKZLJ-UHFFFAOYSA-N
XLogP2.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82913219
5-fluoro-2-(2-piperidin-1-ylethoxy)benzenesulfonyl chloride
CID 82910013
3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 82913717
N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169371020
3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22318837
3,5-difluoro-2-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82921679
1-[2-(2-fluoro-4-propylphenoxy)ethyl]piperidine
CID 91082463
[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-phenylmethanol
CID 23553272
1-[2-(2,4-difluorophenoxy)ethyl]piperidin-4-one
CID 39357245
1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane
CID 82088956
3-fluoro-4-[(2-methyltetrazol-5-yl)methoxy]benzenesulfonyl chloride
CID 107041913
3-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82865967

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride?
The IUPAC name of 3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride (CID 82916897) is 3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(OCCN2CCCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride?
The InChIKey is WGASHKKWMBKZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO3S/c13-19(16,17)10-3-4-12(11(14)9-10)18-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2.
What are the key properties of 3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride?
3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride has a molecular weight of 307.77 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 82916897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).