methyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate

C10H8ClNO5S — CID 75525752

IUPACmethyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate
SMILESCOC(=O)C1NC(=O)c2cc(S(=O)(=O)Cl)ccc21
InChIInChI=1S/C10H8ClNO5S/c1-17-10(14)8-6-3-2-5(18(11,15)16)4-7(6)9(13)12-8/h2-4,8H,1H3,(H,12,13)
InChIKeyZGTPBTCJRPDNBI-UHFFFAOYSA-N
MW289.70 g/mol
LogP0.57
Rot. Bonds2

About methyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate

methyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate (PubChem CID 75525752) has the molecular formula C10H8ClNO5S and a molecular weight of 289.70 g/mol. Its IUPAC name is methyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate
PubChem CID75525752
Molecular FormulaC10H8ClNO5S
Molecular Weight289.70 g/mol
Exact Mass288.98
IUPAC Namemethyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate
SMILESCOC(=O)C1NC(=O)c2cc(S(=O)(=O)Cl)ccc21
InChIInChI=1S/C10H8ClNO5S/c1-17-10(14)8-6-3-2-5(18(11,15)16)4-7(6)9(13)12-8/h2-4,8H,1H3,(H,12,13)
InChIKeyZGTPBTCJRPDNBI-UHFFFAOYSA-N
XLogP0.57
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.70
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate?
The IUPAC name of methyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate (CID 75525752) is methyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate.
What is the SMILES notation for methyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate?
The canonical SMILES for methyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate is COC(=O)C1NC(=O)c2cc(S(=O)(=O)Cl)ccc21.
What is the InChIKey of methyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate?
The InChIKey is ZGTPBTCJRPDNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO5S/c1-17-10(14)8-6-3-2-5(18(11,15)16)4-7(6)9(13)12-8/h2-4,8H,1H3,(H,12,13).
What are the key properties of methyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate?
methyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate has a molecular weight of 289.70 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chlorosulfonyl-3-oxo-1,2-dihydroisoindole-1-carboxylate is sourced from PubChem (CID 75525752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).