methyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate

C9H6ClNO4S — CID 24699195

IUPACmethyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)N=C2Cl
InChIInChI=1S/C9H6ClNO4S/c1-15-9(12)5-2-3-6-7(4-5)16(13,14)11-8(6)10/h2-4H,1H3
InChIKeyIDNKWLBRVDNHAV-UHFFFAOYSA-N
MW259.67 g/mol
LogP1.16
Rot. Bonds1

About methyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate

methyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate (PubChem CID 24699195) has the molecular formula C9H6ClNO4S and a molecular weight of 259.67 g/mol. Its IUPAC name is methyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate
PubChem CID24699195
Molecular FormulaC9H6ClNO4S
Molecular Weight259.67 g/mol
Exact Mass258.97
IUPAC Namemethyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)N=C2Cl
InChIInChI=1S/C9H6ClNO4S/c1-15-9(12)5-2-3-6-7(4-5)16(13,14)11-8(6)10/h2-4H,1H3
InChIKeyIDNKWLBRVDNHAV-UHFFFAOYSA-N
XLogP1.16
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.67
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylate
CID 24693634
6-bromo-3-chloro-1,2-benzothiazole 1,1-dioxide
CID 14154299
methyl 3-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate
CID 54763506
methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 5062203
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-carboxylate
CID 54763507
methyl 1,1-dioxobenzo[f][1,2]benzothiazole-3-carboxylate
CID 151107868
methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate
CID 19354747
methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 70322772
methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
CID 13013925
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 3,4-bis(4-hydroxyphenyl)benzoate
CID 22669999

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate (CID 24699195) is methyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)S(=O)(=O)N=C2Cl.
What is the InChIKey of methyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate?
The InChIKey is IDNKWLBRVDNHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO4S/c1-15-9(12)5-2-3-6-7(4-5)16(13,14)11-8(6)10/h2-4H,1H3.
What are the key properties of methyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate?
methyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate has a molecular weight of 259.67 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate is sourced from PubChem (CID 24699195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).