1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate

C10H14ClNO5S — CID 103491161

IUPAC1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate
SMILESCCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)c[nH]1
InChIInChI=1S/C10H14ClNO5S/c1-3-16-6-7(2)17-10(13)9-4-8(5-12-9)18(11,14)15/h4-5,7,12H,3,6H2,1-2H3
InChIKeyRTUAVVQHNUDUFF-UHFFFAOYSA-N
MW295.74 g/mol
LogP1.52
Rot. Bonds6

About 1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate

1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 103491161) has the molecular formula C10H14ClNO5S and a molecular weight of 295.74 g/mol. Its IUPAC name is 1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate
PubChem CID103491161
Molecular FormulaC10H14ClNO5S
Molecular Weight295.74 g/mol
Exact Mass295.03
IUPAC Name1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate
SMILESCCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)c[nH]1
InChIInChI=1S/C10H14ClNO5S/c1-3-16-6-7(2)17-10(13)9-4-8(5-12-9)18(11,14)15/h4-5,7,12H,3,6H2,1-2H3
InChIKeyRTUAVVQHNUDUFF-UHFFFAOYSA-N
XLogP1.52
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate (CID 103491161) is 1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate is CCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)c[nH]1.
What is the InChIKey of 1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is RTUAVVQHNUDUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO5S/c1-3-16-6-7(2)17-10(13)9-4-8(5-12-9)18(11,14)15/h4-5,7,12H,3,6H2,1-2H3.
What are the key properties of 1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate?
1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 295.74 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 103491161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).