3-phenylmethoxy-1,2-benzothiazole 1,1-dioxide

C14H11NO3S — CID 698616

IUPAC3-phenylmethoxy-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(OCc2ccccc2)c2ccccc21
InChIInChI=1S/C14H11NO3S/c16-19(17)13-9-5-4-8-12(13)14(15-19)18-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyLJJHEIQCQRVYIT-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.35
Rot. Bonds2

About 3-phenylmethoxy-1,2-benzothiazole 1,1-dioxide

3-phenylmethoxy-1,2-benzothiazole 1,1-dioxide (PubChem CID 698616) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-phenylmethoxy-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-phenylmethoxy-1,2-benzothiazole 1,1-dioxide
PubChem CID698616
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name3-phenylmethoxy-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(OCc2ccccc2)c2ccccc21
InChIInChI=1S/C14H11NO3S/c16-19(17)13-9-5-4-8-12(13)14(15-19)18-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyLJJHEIQCQRVYIT-UHFFFAOYSA-N
XLogP2.35
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-phenylmethoxy-1,2-benzothiazole 1,1-dioxide (CID 698616) is 3-phenylmethoxy-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-phenylmethoxy-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-phenylmethoxy-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(OCc2ccccc2)c2ccccc21.
What is the InChIKey of 3-phenylmethoxy-1,2-benzothiazole 1,1-dioxide?
The InChIKey is LJJHEIQCQRVYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c16-19(17)13-9-5-4-8-12(13)14(15-19)18-10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 3-phenylmethoxy-1,2-benzothiazole 1,1-dioxide?
3-phenylmethoxy-1,2-benzothiazole 1,1-dioxide has a molecular weight of 273.31 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 698616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).