ethyl 4-cyanobenzenesulfonate

C9H9NO3S — CID 10878452

IUPACethyl 4-cyanobenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C9H9NO3S/c1-2-13-14(11,12)9-5-3-8(7-10)4-6-9/h3-6H,2H2,1H3
InChIKeyTUAPNNMPUHSGKF-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.28
Rot. Bonds3

About ethyl 4-cyanobenzenesulfonate

ethyl 4-cyanobenzenesulfonate (PubChem CID 10878452) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is ethyl 4-cyanobenzenesulfonate.

Molecular Properties

Compound Nameethyl 4-cyanobenzenesulfonate
PubChem CID10878452
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Nameethyl 4-cyanobenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C9H9NO3S/c1-2-13-14(11,12)9-5-3-8(7-10)4-6-9/h3-6H,2H2,1H3
InChIKeyTUAPNNMPUHSGKF-UHFFFAOYSA-N
XLogP1.28
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.28
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

ethyl 4-fluorobenzenesulfonate
CID 15066302
ethyl 4-(hydroxymethyl)benzenesulfonate
CID 141309025
2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate
CID 86222074
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
4-cyano-N,N-bis(2-ethoxyethyl)benzenesulfonamide
CID 3821573
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
sodium 4-ethoxysulfonylbenzoic acid
CID 54601736
ethyl 4-acetamidobenzenesulfonate
CID 91726392
(4-cyanophenyl) 4-ethynylbenzenesulfonate
CID 154972106
N-butyl-4-cyanobenzenesulfonamide
CID 3555489
(4-cyano-2-ethoxyphenyl) benzenesulfonate
CID 51169709
3-(4-cyanoanilino)propyl benzenesulfonate
CID 11267061

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyanobenzenesulfonate?
The IUPAC name of ethyl 4-cyanobenzenesulfonate (CID 10878452) is ethyl 4-cyanobenzenesulfonate.
What is the SMILES notation for ethyl 4-cyanobenzenesulfonate?
The canonical SMILES for ethyl 4-cyanobenzenesulfonate is CCOS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-cyanobenzenesulfonate?
The InChIKey is TUAPNNMPUHSGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-2-13-14(11,12)9-5-3-8(7-10)4-6-9/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-cyanobenzenesulfonate?
ethyl 4-cyanobenzenesulfonate has a molecular weight of 211.24 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyanobenzenesulfonate is sourced from PubChem (CID 10878452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).