5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-sulfonyl chloride

C11H16Cl2N2O4S2 — CID 82915847

IUPAC5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-sulfonyl chloride
SMILESCCCc1nn(C2(C)CCS(=O)(=O)C2)c(Cl)c1S(=O)(=O)Cl
InChIInChI=1S/C11H16Cl2N2O4S2/c1-3-4-8-9(21(13,18)19)10(12)15(14-8)11(2)5-6-20(16,17)7-11/h3-7H2,1-2H3
InChIKeyYWZZTNZKJWJGEH-UHFFFAOYSA-N
MW375.30 g/mol
LogP1.95
Rot. Bonds4

About 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-sulfonyl chloride

5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-sulfonyl chloride (PubChem CID 82915847) has the molecular formula C11H16Cl2N2O4S2 and a molecular weight of 375.30 g/mol. Its IUPAC name is 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-sulfonyl chloride
PubChem CID82915847
Molecular FormulaC11H16Cl2N2O4S2
Molecular Weight375.30 g/mol
Exact Mass373.99
IUPAC Name5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-sulfonyl chloride
SMILESCCCc1nn(C2(C)CCS(=O)(=O)C2)c(Cl)c1S(=O)(=O)Cl
InChIInChI=1S/C11H16Cl2N2O4S2/c1-3-4-8-9(21(13,18)19)10(12)15(14-8)11(2)5-6-20(16,17)7-11/h3-7H2,1-2H3
InChIKeyYWZZTNZKJWJGEH-UHFFFAOYSA-N
XLogP1.95
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-sulfonyl chloride?
The IUPAC name of 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-sulfonyl chloride (CID 82915847) is 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-sulfonyl chloride is CCCc1nn(C2(C)CCS(=O)(=O)C2)c(Cl)c1S(=O)(=O)Cl.
What is the InChIKey of 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-sulfonyl chloride?
The InChIKey is YWZZTNZKJWJGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2N2O4S2/c1-3-4-8-9(21(13,18)19)10(12)15(14-8)11(2)5-6-20(16,17)7-11/h3-7H2,1-2H3.
What are the key properties of 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-sulfonyl chloride?
5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-sulfonyl chloride has a molecular weight of 375.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82915847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).