methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate

C7H8ClNO4S — CID 87285870

IUPACmethyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CS(=O)(=O)Cl)[nH]1
InChIInChI=1S/C7H8ClNO4S/c1-13-7(10)6-3-2-5(9-6)4-14(8,11)12/h2-3,9H,4H2,1H3
InChIKeyQQAPHILLLYDUPD-UHFFFAOYSA-N
MW237.66 g/mol
LogP0.87
Rot. Bonds3

About methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate

methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate (PubChem CID 87285870) has the molecular formula C7H8ClNO4S and a molecular weight of 237.66 g/mol. Its IUPAC name is methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate
PubChem CID87285870
Molecular FormulaC7H8ClNO4S
Molecular Weight237.66 g/mol
Exact Mass236.99
IUPAC Namemethyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CS(=O)(=O)Cl)[nH]1
InChIInChI=1S/C7H8ClNO4S/c1-13-7(10)6-3-2-5(9-6)4-14(8,11)12/h2-3,9H,4H2,1H3
InChIKeyQQAPHILLLYDUPD-UHFFFAOYSA-N
XLogP0.87
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.66
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate
CID 88791493
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415869
methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 106335639
methyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415520
methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415604
methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79407152
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415366
methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415396
methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415866
methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415612
2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid
CID 79408033

Frequently Asked Questions

What is the IUPAC name of methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate (CID 87285870) is methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CS(=O)(=O)Cl)[nH]1.
What is the InChIKey of methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is QQAPHILLLYDUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO4S/c1-13-7(10)6-3-2-5(9-6)4-14(8,11)12/h2-3,9H,4H2,1H3.
What are the key properties of methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate?
methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 237.66 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 87285870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).