(6-benzylsulfanyl-2-pyridinyl) methanesulfonate

C13H13NO3S2 — CID 14072527

IUPAC(6-benzylsulfanyl-2-pyridinyl) methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(SCc2ccccc2)n1
InChIInChI=1S/C13H13NO3S2/c1-19(15,16)17-12-8-5-9-13(14-12)18-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyPZSBZKSRAZYEKP-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.71
Rot. Bonds5

About (6-benzylsulfanyl-2-pyridinyl) methanesulfonate

(6-benzylsulfanyl-2-pyridinyl) methanesulfonate (PubChem CID 14072527) has the molecular formula C13H13NO3S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is (6-benzylsulfanyl-2-pyridinyl) methanesulfonate.

Molecular Properties

Compound Name(6-benzylsulfanyl-2-pyridinyl) methanesulfonate
PubChem CID14072527
Molecular FormulaC13H13NO3S2
Molecular Weight295.39 g/mol
Exact Mass295.03
IUPAC Name(6-benzylsulfanyl-2-pyridinyl) methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(SCc2ccccc2)n1
InChIInChI=1S/C13H13NO3S2/c1-19(15,16)17-12-8-5-9-13(14-12)18-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyPZSBZKSRAZYEKP-UHFFFAOYSA-N
XLogP2.71
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.71
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 (6-benzylsulfanyl-2-pyridinyl) methanesulfonate?
The IUPAC name of (6-benzylsulfanyl-2-pyridinyl) methanesulfonate (CID 14072527) is (6-benzylsulfanyl-2-pyridinyl) methanesulfonate.
What is the SMILES notation for (6-benzylsulfanyl-2-pyridinyl) methanesulfonate?
The canonical SMILES for (6-benzylsulfanyl-2-pyridinyl) methanesulfonate is CS(=O)(=O)Oc1cccc(SCc2ccccc2)n1.
What is the InChIKey of (6-benzylsulfanyl-2-pyridinyl) methanesulfonate?
The InChIKey is PZSBZKSRAZYEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S2/c1-19(15,16)17-12-8-5-9-13(14-12)18-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3.
What are the key properties of (6-benzylsulfanyl-2-pyridinyl) methanesulfonate?
(6-benzylsulfanyl-2-pyridinyl) methanesulfonate has a molecular weight of 295.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzylsulfanyl-2-pyridinyl) methanesulfonate is sourced from PubChem (CID 14072527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).