1,2-benzothiazol-3-yl methanesulfonate

C8H7NO3S2 — CID 87605938

IUPAC1,2-benzothiazol-3-yl methanesulfonate
SMILESCS(=O)(=O)Oc1nsc2ccccc12
InChIInChI=1S/C8H7NO3S2/c1-14(10,11)12-8-6-4-2-3-5-7(6)13-9-8/h2-5H,1H3
InChIKeyLXHZNODLOTZNMG-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.63
Rot. Bonds2

About 1,2-benzothiazol-3-yl methanesulfonate

1,2-benzothiazol-3-yl methanesulfonate (PubChem CID 87605938) has the molecular formula C8H7NO3S2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1,2-benzothiazol-3-yl methanesulfonate.

Molecular Properties

Compound Name1,2-benzothiazol-3-yl methanesulfonate
PubChem CID87605938
Molecular FormulaC8H7NO3S2
Molecular Weight229.28 g/mol
Exact Mass228.99
IUPAC Name1,2-benzothiazol-3-yl methanesulfonate
SMILESCS(=O)(=O)Oc1nsc2ccccc12
InChIInChI=1S/C8H7NO3S2/c1-14(10,11)12-8-6-4-2-3-5-7(6)13-9-8/h2-5H,1H3
InChIKeyLXHZNODLOTZNMG-UHFFFAOYSA-N
XLogP1.63
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazol-3-yl methanesulfonate?
The IUPAC name of 1,2-benzothiazol-3-yl methanesulfonate (CID 87605938) is 1,2-benzothiazol-3-yl methanesulfonate.
What is the SMILES notation for 1,2-benzothiazol-3-yl methanesulfonate?
The canonical SMILES for 1,2-benzothiazol-3-yl methanesulfonate is CS(=O)(=O)Oc1nsc2ccccc12.
What is the InChIKey of 1,2-benzothiazol-3-yl methanesulfonate?
The InChIKey is LXHZNODLOTZNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S2/c1-14(10,11)12-8-6-4-2-3-5-7(6)13-9-8/h2-5H,1H3.
What are the key properties of 1,2-benzothiazol-3-yl methanesulfonate?
1,2-benzothiazol-3-yl methanesulfonate has a molecular weight of 229.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazol-3-yl methanesulfonate is sourced from PubChem (CID 87605938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).