phenyl cyanomethanesulfonate

C8H7NO3S — CID 12030821

IUPACphenyl cyanomethanesulfonate
SMILESN#CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C8H7NO3S/c9-6-7-13(10,11)12-8-4-2-1-3-5-8/h1-5H,7H2
InChIKeyVWILMJKBEWDTBO-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.92
Rot. Bonds3

About phenyl cyanomethanesulfonate

phenyl cyanomethanesulfonate (PubChem CID 12030821) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is phenyl cyanomethanesulfonate.

Molecular Properties

Compound Namephenyl cyanomethanesulfonate
PubChem CID12030821
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Namephenyl cyanomethanesulfonate
SMILESN#CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C8H7NO3S/c9-6-7-13(10,11)12-8-4-2-1-3-5-8/h1-5H,7H2
InChIKeyVWILMJKBEWDTBO-UHFFFAOYSA-N
XLogP0.92
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.92
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 phenyl cyanomethanesulfonate?
The IUPAC name of phenyl cyanomethanesulfonate (CID 12030821) is phenyl cyanomethanesulfonate.
What is the SMILES notation for phenyl cyanomethanesulfonate?
The canonical SMILES for phenyl cyanomethanesulfonate is N#CCS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl cyanomethanesulfonate?
The InChIKey is VWILMJKBEWDTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c9-6-7-13(10,11)12-8-4-2-1-3-5-8/h1-5H,7H2.
What are the key properties of phenyl cyanomethanesulfonate?
phenyl cyanomethanesulfonate has a molecular weight of 197.22 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl cyanomethanesulfonate is sourced from PubChem (CID 12030821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).