1-cyanopropyl phenylmethanesulfonate

C11H13NO3S — CID 11031968

IUPAC1-cyanopropyl phenylmethanesulfonate
SMILESCCC(C#N)OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C11H13NO3S/c1-2-11(8-12)15-16(13,14)9-10-6-4-3-5-7-10/h3-7,11H,2,9H2,1H3
InChIKeyGWSUQQNKFCQYQS-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.84
Rot. Bonds5

About 1-cyanopropyl phenylmethanesulfonate

1-cyanopropyl phenylmethanesulfonate (PubChem CID 11031968) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-cyanopropyl phenylmethanesulfonate.

Molecular Properties

Compound Name1-cyanopropyl phenylmethanesulfonate
PubChem CID11031968
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name1-cyanopropyl phenylmethanesulfonate
SMILESCCC(C#N)OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C11H13NO3S/c1-2-11(8-12)15-16(13,14)9-10-6-4-3-5-7-10/h3-7,11H,2,9H2,1H3
InChIKeyGWSUQQNKFCQYQS-UHFFFAOYSA-N
XLogP1.84
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.84
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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Related Compounds

(tetraethyl-λ5-phosphanyl) phenylmethanesulfonate
CID 141195623
octadecan-8-yl phenylmethanesulfonate
CID 141185231
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
benzylsulfonyl acetate
CID 18539477
2,3-dimethylbutyl phenylmethanesulfonate
CID 87723436
(tetraphenyl-λ5-phosphanyl) phenylmethanesulfonate
CID 139767697
[methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate
CID 141245724
sodium benzyl phenylmethanesulfonate
CID 22169271
(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate
CID 141260248
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
benzylsulfonyloxymethylphosphonic acid
CID 87100261

Frequently Asked Questions

What is the IUPAC name of 1-cyanopropyl phenylmethanesulfonate?
The IUPAC name of 1-cyanopropyl phenylmethanesulfonate (CID 11031968) is 1-cyanopropyl phenylmethanesulfonate.
What is the SMILES notation for 1-cyanopropyl phenylmethanesulfonate?
The canonical SMILES for 1-cyanopropyl phenylmethanesulfonate is CCC(C#N)OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-cyanopropyl phenylmethanesulfonate?
The InChIKey is GWSUQQNKFCQYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-2-11(8-12)15-16(13,14)9-10-6-4-3-5-7-10/h3-7,11H,2,9H2,1H3.
What are the key properties of 1-cyanopropyl phenylmethanesulfonate?
1-cyanopropyl phenylmethanesulfonate has a molecular weight of 239.30 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropyl phenylmethanesulfonate is sourced from PubChem (CID 11031968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).