propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate

C10H12ClF2NO4S — CID 114611659

IUPACpropyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate
SMILESCCCOC(=O)c1cc(S(=O)(=O)Cl)cn1CC(F)F
InChIInChI=1S/C10H12ClF2NO4S/c1-2-3-18-10(15)8-4-7(19(11,16)17)5-14(8)6-9(12)13/h4-5,9H,2-3,6H2,1H3
InChIKeyLPQAZAKLYJPSNN-UHFFFAOYSA-N
MW315.73 g/mol
LogP2.25
Rot. Bonds6

About propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate

propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate (PubChem CID 114611659) has the molecular formula C10H12ClF2NO4S and a molecular weight of 315.73 g/mol. Its IUPAC name is propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namepropyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate
PubChem CID114611659
Molecular FormulaC10H12ClF2NO4S
Molecular Weight315.73 g/mol
Exact Mass315.01
IUPAC Namepropyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate
SMILESCCCOC(=O)c1cc(S(=O)(=O)Cl)cn1CC(F)F
InChIInChI=1S/C10H12ClF2NO4S/c1-2-3-18-10(15)8-4-7(19(11,16)17)5-14(8)6-9(12)13/h4-5,9H,2-3,6H2,1H3
InChIKeyLPQAZAKLYJPSNN-UHFFFAOYSA-N
XLogP2.25
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611749
ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 114611653
butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate
CID 114611671
4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611769
2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 103286133
2-cyclobutylethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 106207038
2-ethoxyethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65396196
3-methylbutan-2-yl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611837
3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65396394
cyclopentylmethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 114611828
cyclohexylmethyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611798
cyclopropylmethyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate
CID 114611702

Frequently Asked Questions

What is the IUPAC name of propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate (CID 114611659) is propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate.
What is the SMILES notation for propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate is CCCOC(=O)c1cc(S(=O)(=O)Cl)cn1CC(F)F.
What is the InChIKey of propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate?
The InChIKey is LPQAZAKLYJPSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF2NO4S/c1-2-3-18-10(15)8-4-7(19(11,16)17)5-14(8)6-9(12)13/h4-5,9H,2-3,6H2,1H3.
What are the key properties of propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate?
propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate has a molecular weight of 315.73 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-chlorosulfonyl-1-(2,2-difluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 114611659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).