2-thiophen-2-ylethyl 4-nitrobenzenesulfonate

C12H11NO5S2 — CID 59356725

IUPAC2-thiophen-2-ylethyl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCCc2cccs2)cc1
InChIInChI=1S/C12H11NO5S2/c14-13(15)10-3-5-12(6-4-10)20(16,17)18-8-7-11-2-1-9-19-11/h1-6,9H,7-8H2
InChIKeyLCUYREWDYNFWJJ-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.60
Rot. Bonds6

About 2-thiophen-2-ylethyl 4-nitrobenzenesulfonate

2-thiophen-2-ylethyl 4-nitrobenzenesulfonate (PubChem CID 59356725) has the molecular formula C12H11NO5S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 4-nitrobenzenesulfonate
PubChem CID59356725
Molecular FormulaC12H11NO5S2
Molecular Weight313.36 g/mol
Exact Mass313.01
IUPAC Name2-thiophen-2-ylethyl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCCc2cccs2)cc1
InChIInChI=1S/C12H11NO5S2/c14-13(15)10-3-5-12(6-4-10)20(16,17)18-8-7-11-2-1-9-19-11/h1-6,9H,7-8H2
InChIKeyLCUYREWDYNFWJJ-UHFFFAOYSA-N
XLogP2.60
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
N-(2-methoxyethyl)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 31771604
2-thiophen-2-ylethyl nitrate
CID 54344199
4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 23104820
N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine
CID 63775464
but-3-enyl 4-nitrobenzenesulfonate
CID 11334370
2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate
CID 138731853
N-(furan-3-ylmethyl)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 90583057
N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 110733501
4-methylpent-4-enyl 4-nitrobenzenesulfonate
CID 131850679
3-thiocyanatopropyl 4-nitrobenzenesulfonate
CID 102233867
4-chloropentyl 4-nitrobenzenesulfonate
CID 121221877

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl 4-nitrobenzenesulfonate?
The IUPAC name of 2-thiophen-2-ylethyl 4-nitrobenzenesulfonate (CID 59356725) is 2-thiophen-2-ylethyl 4-nitrobenzenesulfonate.
What is the SMILES notation for 2-thiophen-2-ylethyl 4-nitrobenzenesulfonate?
The canonical SMILES for 2-thiophen-2-ylethyl 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)OCCc2cccs2)cc1.
What is the InChIKey of 2-thiophen-2-ylethyl 4-nitrobenzenesulfonate?
The InChIKey is LCUYREWDYNFWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S2/c14-13(15)10-3-5-12(6-4-10)20(16,17)18-8-7-11-2-1-9-19-11/h1-6,9H,7-8H2.
What are the key properties of 2-thiophen-2-ylethyl 4-nitrobenzenesulfonate?
2-thiophen-2-ylethyl 4-nitrobenzenesulfonate has a molecular weight of 313.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 59356725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).