oxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate

C11H15ClN2O5S — CID 65373370

IUPACoxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
SMILESCc1[nH]nc(C(=O)OCC2CCOCC2)c1S(=O)(=O)Cl
InChIInChI=1S/C11H15ClN2O5S/c1-7-10(20(12,16)17)9(14-13-7)11(15)19-6-8-2-4-18-5-3-8/h8H,2-6H2,1H3,(H,13,14)
InChIKeyWVLRLLIANGYWGV-UHFFFAOYSA-N
MW322.77 g/mol
LogP1.23
Rot. Bonds4

About oxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate

oxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate (PubChem CID 65373370) has the molecular formula C11H15ClN2O5S and a molecular weight of 322.77 g/mol. Its IUPAC name is oxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
PubChem CID65373370
Molecular FormulaC11H15ClN2O5S
Molecular Weight322.77 g/mol
Exact Mass322.04
IUPAC Nameoxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
SMILESCc1[nH]nc(C(=O)OCC2CCOCC2)c1S(=O)(=O)Cl
InChIInChI=1S/C11H15ClN2O5S/c1-7-10(20(12,16)17)9(14-13-7)11(15)19-6-8-2-4-18-5-3-8/h8H,2-6H2,1H3,(H,13,14)
InChIKeyWVLRLLIANGYWGV-UHFFFAOYSA-N
XLogP1.23
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of oxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate (CID 65373370) is oxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for oxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for oxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate is Cc1[nH]nc(C(=O)OCC2CCOCC2)c1S(=O)(=O)Cl.
What is the InChIKey of oxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is WVLRLLIANGYWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O5S/c1-7-10(20(12,16)17)9(14-13-7)11(15)19-6-8-2-4-18-5-3-8/h8H,2-6H2,1H3,(H,13,14).
What are the key properties of oxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate?
oxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 322.77 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 65373370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).