(4-cyanophenyl) methanesulfonate

C8H7NO3S — CID 10330336

IUPAC(4-cyanophenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C8H7NO3S/c1-13(10,11)12-8-4-2-7(6-9)3-5-8/h2-5H,1H3
InChIKeyKBEOVAOGOKJRCY-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.90
Rot. Bonds2

About (4-cyanophenyl) methanesulfonate

(4-cyanophenyl) methanesulfonate (PubChem CID 10330336) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is (4-cyanophenyl) methanesulfonate.

Molecular Properties

Compound Name(4-cyanophenyl) methanesulfonate
PubChem CID10330336
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Name(4-cyanophenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C8H7NO3S/c1-13(10,11)12-8-4-2-7(6-9)3-5-8/h2-5H,1H3
InChIKeyKBEOVAOGOKJRCY-UHFFFAOYSA-N
XLogP0.90
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-cyanophenyl) methanesulfonate?
The IUPAC name of (4-cyanophenyl) methanesulfonate (CID 10330336) is (4-cyanophenyl) methanesulfonate.
What is the SMILES notation for (4-cyanophenyl) methanesulfonate?
The canonical SMILES for (4-cyanophenyl) methanesulfonate is CS(=O)(=O)Oc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl) methanesulfonate?
The InChIKey is KBEOVAOGOKJRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c1-13(10,11)12-8-4-2-7(6-9)3-5-8/h2-5H,1H3.
What are the key properties of (4-cyanophenyl) methanesulfonate?
(4-cyanophenyl) methanesulfonate has a molecular weight of 197.22 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) methanesulfonate is sourced from PubChem (CID 10330336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).