(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate

C15H10ClNO5S — CID 10405720

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate
SMILESO=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl
InChIInChI=1S/C15H10ClNO5S/c16-12-7-3-1-5-10(12)15(19)22-9-17-14(18)11-6-2-4-8-13(11)23(17,20)21/h1-8H,9H2
InChIKeySVFQFTUMOZPJGL-UHFFFAOYSA-N
MW351.77 g/mol
LogP2.30
Rot. Bonds3

About (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate (PubChem CID 10405720) has the molecular formula C15H10ClNO5S and a molecular weight of 351.77 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate
PubChem CID10405720
Molecular FormulaC15H10ClNO5S
Molecular Weight351.77 g/mol
Exact Mass351.00
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate
SMILESO=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl
InChIInChI=1S/C15H10ClNO5S/c16-12-7-3-1-5-10(12)15(19)22-9-17-14(18)11-6-2-4-8-13(11)23(17,20)21/h1-8H,9H2
InChIKeySVFQFTUMOZPJGL-UHFFFAOYSA-N
XLogP2.30
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.77
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1,1,3-Trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10002661
(4-Butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10072025
(1,1,3-Trioxo-4-phenyl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10095870
(4-Ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10341700
Benzoic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester
CID 10358434
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10452703
(4-Ethyl-1,1,3-trioxo-4,5,6,7-tetrahydro-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 9866692
(4-Methyl-1,1,3-trioxo-4,5,6,7-tetrahydro-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 44340361
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate
CID 10088912
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate
CID 10338134
(4-Methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10453578
(4-Tert-butyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10456006

Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate (CID 10405720) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate is O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate?
The InChIKey is SVFQFTUMOZPJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO5S/c16-12-7-3-1-5-10(12)15(19)22-9-17-14(18)11-6-2-4-8-13(11)23(17,20)21/h1-8H,9H2.
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate has a molecular weight of 351.77 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate is sourced from PubChem (CID 10405720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).