(3-cyanophenyl) propane-1-sulfonate

C10H11NO3S — CID 174308289

IUPAC(3-cyanophenyl) propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1cccc(C#N)c1
InChIInChI=1S/C10H11NO3S/c1-2-6-15(12,13)14-10-5-3-4-9(7-10)8-11/h3-5,7H,2,6H2,1H3
InChIKeyVRBJDZAMYVUSRM-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.68
Rot. Bonds4

About (3-cyanophenyl) propane-1-sulfonate

(3-cyanophenyl) propane-1-sulfonate (PubChem CID 174308289) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is (3-cyanophenyl) propane-1-sulfonate.

Molecular Properties

Compound Name(3-cyanophenyl) propane-1-sulfonate
PubChem CID174308289
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name(3-cyanophenyl) propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1cccc(C#N)c1
InChIInChI=1S/C10H11NO3S/c1-2-6-15(12,13)14-10-5-3-4-9(7-10)8-11/h3-5,7H,2,6H2,1H3
InChIKeyVRBJDZAMYVUSRM-UHFFFAOYSA-N
XLogP1.68
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.68
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

3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
(3-cyanophenyl) 3-chlorobenzenesulfonate
CID 51169238
[3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate
CID 21102713
(3-cyanophenyl) 3,4-difluorobenzenesulfonate
CID 51169234
(3-cyanophenyl) 5-methylthiophene-2-sulfonate
CID 47109822
(3-cyanophenyl) 2-cyanobenzenesulfonate
CID 25496663
3-(2-oxopentoxy)benzonitrile
CID 62044494
3-(3-ethylphenoxy)benzonitrile
CID 66843456
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
[3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate
CID 142688198
(3-cyanophenyl) cyanate
CID 134259418

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) propane-1-sulfonate?
The IUPAC name of (3-cyanophenyl) propane-1-sulfonate (CID 174308289) is (3-cyanophenyl) propane-1-sulfonate.
What is the SMILES notation for (3-cyanophenyl) propane-1-sulfonate?
The canonical SMILES for (3-cyanophenyl) propane-1-sulfonate is CCCS(=O)(=O)Oc1cccc(C#N)c1.
What is the InChIKey of (3-cyanophenyl) propane-1-sulfonate?
The InChIKey is VRBJDZAMYVUSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-2-6-15(12,13)14-10-5-3-4-9(7-10)8-11/h3-5,7H,2,6H2,1H3.
What are the key properties of (3-cyanophenyl) propane-1-sulfonate?
(3-cyanophenyl) propane-1-sulfonate has a molecular weight of 225.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) propane-1-sulfonate is sourced from PubChem (CID 174308289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).