methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate

C8H9ClO5S — CID 62086161

IUPACmethyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CS(=O)(=O)Cl)oc1C
InChIInChI=1S/C8H9ClO5S/c1-5-7(8(10)13-2)3-6(14-5)4-15(9,11)12/h3H,4H2,1-2H3
InChIKeySNVVRXSFAXVTAG-UHFFFAOYSA-N
MW252.67 g/mol
LogP1.44
Rot. Bonds3

About methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate

methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate (PubChem CID 62086161) has the molecular formula C8H9ClO5S and a molecular weight of 252.67 g/mol. Its IUPAC name is methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate
PubChem CID62086161
Molecular FormulaC8H9ClO5S
Molecular Weight252.67 g/mol
Exact Mass251.99
IUPAC Namemethyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CS(=O)(=O)Cl)oc1C
InChIInChI=1S/C8H9ClO5S/c1-5-7(8(10)13-2)3-6(14-5)4-15(9,11)12/h3H,4H2,1-2H3
InChIKeySNVVRXSFAXVTAG-UHFFFAOYSA-N
XLogP1.44
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.67
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 5-(2-aminobutyl)-2-methylfuran-3-carboxylate
CID 170888841
methyl 2-methyl-5-[(3-methylpentan-3-ylamino)methyl]furan-3-carboxylate
CID 113253716
methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate
CID 43222394
methyl 5-[(2-chloro-5-sulfamoylbenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7993888
methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 2481052
methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]-2-methylfuran-3-carboxylate
CID 111107898
methyl 2-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 8809732
methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate
CID 114985528
3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
CID 43774846
methyl 2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 78766430
methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate
CID 43773757

Frequently Asked Questions

What is the IUPAC name of methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate (CID 62086161) is methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate is COC(=O)c1cc(CS(=O)(=O)Cl)oc1C.
What is the InChIKey of methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate?
The InChIKey is SNVVRXSFAXVTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO5S/c1-5-7(8(10)13-2)3-6(14-5)4-15(9,11)12/h3H,4H2,1-2H3.
What are the key properties of methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate?
methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate has a molecular weight of 252.67 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate is sourced from PubChem (CID 62086161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).