3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride

C14H17ClFNO3S — CID 81481151

IUPAC3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)N2CCC(C)(C)C2)c1F
InChIInChI=1S/C14H17ClFNO3S/c1-9-6-10(21(15,19)20)7-11(12(9)16)13(18)17-5-4-14(2,3)8-17/h6-7H,4-5,8H2,1-3H3
InChIKeyPOPHAPSFGPHJFM-UHFFFAOYSA-N
MW333.81 g/mol
LogP2.93
Rot. Bonds2

About 3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride

3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride (PubChem CID 81481151) has the molecular formula C14H17ClFNO3S and a molecular weight of 333.81 g/mol. Its IUPAC name is 3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride
PubChem CID81481151
Molecular FormulaC14H17ClFNO3S
Molecular Weight333.81 g/mol
Exact Mass333.06
IUPAC Name3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)N2CCC(C)(C)C2)c1F
InChIInChI=1S/C14H17ClFNO3S/c1-9-6-10(21(15,19)20)7-11(12(9)16)13(18)17-5-4-14(2,3)8-17/h6-7H,4-5,8H2,1-3H3
InChIKeyPOPHAPSFGPHJFM-UHFFFAOYSA-N
XLogP2.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride?
The IUPAC name of 3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride (CID 81481151) is 3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C(=O)N2CCC(C)(C)C2)c1F.
What is the InChIKey of 3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride?
The InChIKey is POPHAPSFGPHJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3S/c1-9-6-10(21(15,19)20)7-11(12(9)16)13(18)17-5-4-14(2,3)8-17/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride?
3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride has a molecular weight of 333.81 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 81481151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).