deuterio benzenesulfonate;styrene

C14H14O3S — CID 174461426

IUPACdeuterio benzenesulfonate;styrene
SMILESC=Cc1ccccc1.[2H]OS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H8.C6H6O3S/c1-2-8-6-4-3-5-7-8;7-10(8,9)6-4-2-1-3-5-6/h2-7H,1H2;1-5H,(H,7,8,9)/i/hD
InChIKeyWKFORCOECQTUON-DYCDLGHISA-N
MW263.34 g/mol
LogP3.26
Rot. Bonds3

About deuterio benzenesulfonate;styrene

deuterio benzenesulfonate;styrene (PubChem CID 174461426) has the molecular formula C14H14O3S and a molecular weight of 263.34 g/mol. Its IUPAC name is deuterio benzenesulfonate;styrene.

Molecular Properties

Compound Namedeuterio benzenesulfonate;styrene
PubChem CID174461426
Molecular FormulaC14H14O3S
Molecular Weight263.34 g/mol
Exact Mass263.07
IUPAC Namedeuterio benzenesulfonate;styrene
SMILESC=Cc1ccccc1.[2H]OS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H8.C6H6O3S/c1-2-8-6-4-3-5-7-8;7-10(8,9)6-4-2-1-3-5-6/h2-7H,1H2;1-5H,(H,7,8,9)/i/hD
InChIKeyWKFORCOECQTUON-DYCDLGHISA-N
XLogP3.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of deuterio benzenesulfonate;styrene?
The IUPAC name of deuterio benzenesulfonate;styrene (CID 174461426) is deuterio benzenesulfonate;styrene.
What is the SMILES notation for deuterio benzenesulfonate;styrene?
The canonical SMILES for deuterio benzenesulfonate;styrene is C=Cc1ccccc1.[2H]OS(=O)(=O)c1ccccc1.
What is the InChIKey of deuterio benzenesulfonate;styrene?
The InChIKey is WKFORCOECQTUON-DYCDLGHISA-N. The full InChI is InChI=1S/C8H8.C6H6O3S/c1-2-8-6-4-3-5-7-8;7-10(8,9)6-4-2-1-3-5-6/h2-7H,1H2;1-5H,(H,7,8,9)/i/hD.
What are the key properties of deuterio benzenesulfonate;styrene?
deuterio benzenesulfonate;styrene has a molecular weight of 263.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio benzenesulfonate;styrene is sourced from PubChem (CID 174461426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).