1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate

C15H13NO3S2 — CID 2333037

IUPAC1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H13NO3S2/c1-11-6-8-12(9-7-11)21(17,18)19-10-15-16-13-4-2-3-5-14(13)20-15/h2-9H,10H2,1H3
InChIKeyGGDQIPHYCSLYFW-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.51
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate

1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate (PubChem CID 2333037) has the molecular formula C15H13NO3S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate
PubChem CID2333037
Molecular FormulaC15H13NO3S2
Molecular Weight319.41 g/mol
Exact Mass319.03
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H13NO3S2/c1-11-6-8-12(9-7-11)21(17,18)19-10-15-16-13-4-2-3-5-14(13)20-15/h2-9H,10H2,1H3
InChIKeyGGDQIPHYCSLYFW-UHFFFAOYSA-N
XLogP3.51
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.51
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 1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate (CID 2333037) is 1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2nc3ccccc3s2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is GGDQIPHYCSLYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S2/c1-11-6-8-12(9-7-11)21(17,18)19-10-15-16-13-4-2-3-5-14(13)20-15/h2-9H,10H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate?
1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 319.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 2333037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).