prop-2-enyl anthracene-1-sulfonate

C17H14O3S — CID 122611313

IUPACprop-2-enyl anthracene-1-sulfonate
SMILESC=CCOS(=O)(=O)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C17H14O3S/c1-2-10-20-21(18,19)17-9-5-8-15-11-13-6-3-4-7-14(13)12-16(15)17/h2-9,11-12H,1,10H2
InChIKeyAUQZDQWJRLJSEW-UHFFFAOYSA-N
MW298.36 g/mol
LogP3.88
Rot. Bonds4

About prop-2-enyl anthracene-1-sulfonate

prop-2-enyl anthracene-1-sulfonate (PubChem CID 122611313) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is prop-2-enyl anthracene-1-sulfonate.

Molecular Properties

Compound Nameprop-2-enyl anthracene-1-sulfonate
PubChem CID122611313
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Nameprop-2-enyl anthracene-1-sulfonate
SMILESC=CCOS(=O)(=O)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C17H14O3S/c1-2-10-20-21(18,19)17-9-5-8-15-11-13-6-3-4-7-14(13)12-16(15)17/h2-9,11-12H,1,10H2
InChIKeyAUQZDQWJRLJSEW-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 122611771
CID 122611771
azane;ethenyl anthracene-1-sulfonate
CID 122612173
sodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate
CID 175596236
anthracen-1-yl anthracene-1-sulfonate
CID 174423512
prop-2-enyl 1-formylnaphthalene-2-sulfonate
CID 87097722
prop-2-enyl 2-aminobenzenesulfonate
CID 22600773
1-prop-2-enoxyanthracene
CID 141089148
CID 159682573
CID 159682573
2-(2-prop-2-enoxysulfonylphenoxy)benzenesulfonic acid
CID 88714985
anthracene-1-sulfonic acid;hydrofluoride
CID 174515955
naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 175041270
prop-2-enyl 2-hydroxy-3-methylbenzenesulfonate
CID 88614470

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl anthracene-1-sulfonate?
The IUPAC name of prop-2-enyl anthracene-1-sulfonate (CID 122611313) is prop-2-enyl anthracene-1-sulfonate.
What is the SMILES notation for prop-2-enyl anthracene-1-sulfonate?
The canonical SMILES for prop-2-enyl anthracene-1-sulfonate is C=CCOS(=O)(=O)c1cccc2cc3ccccc3cc12.
What is the InChIKey of prop-2-enyl anthracene-1-sulfonate?
The InChIKey is AUQZDQWJRLJSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S/c1-2-10-20-21(18,19)17-9-5-8-15-11-13-6-3-4-7-14(13)12-16(15)17/h2-9,11-12H,1,10H2.
What are the key properties of prop-2-enyl anthracene-1-sulfonate?
prop-2-enyl anthracene-1-sulfonate has a molecular weight of 298.36 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl anthracene-1-sulfonate is sourced from PubChem (CID 122611313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).