prop-2-enyl 1-formylnaphthalene-2-sulfonate

C14H12O4S — CID 87097722

IUPACprop-2-enyl 1-formylnaphthalene-2-sulfonate
SMILESC=CCOS(=O)(=O)c1ccc2ccccc2c1C=O
InChIInChI=1S/C14H12O4S/c1-2-9-18-19(16,17)14-8-7-11-5-3-4-6-12(11)13(14)10-15/h2-8,10H,1,9H2
InChIKeyXXWMQKHWKNPERR-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.54
Rot. Bonds5

About prop-2-enyl 1-formylnaphthalene-2-sulfonate

prop-2-enyl 1-formylnaphthalene-2-sulfonate (PubChem CID 87097722) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is prop-2-enyl 1-formylnaphthalene-2-sulfonate.

Molecular Properties

Compound Nameprop-2-enyl 1-formylnaphthalene-2-sulfonate
PubChem CID87097722
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Nameprop-2-enyl 1-formylnaphthalene-2-sulfonate
SMILESC=CCOS(=O)(=O)c1ccc2ccccc2c1C=O
InChIInChI=1S/C14H12O4S/c1-2-9-18-19(16,17)14-8-7-11-5-3-4-6-12(11)13(14)10-15/h2-8,10H,1,9H2
InChIKeyXXWMQKHWKNPERR-UHFFFAOYSA-N
XLogP2.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethanone, 1-[4-(methylsulfonyl)-1-naphthalenyl]-
CID 640905
3,4-xylenesulfonic acid, 6-(p-toluoyl)-, sodium salt
CID 23681634
4-(Methylthio)-1-naphthaldehyde
CID 15208436
Sulfonaphthal
CID 21259649
Mercaptonaphthaldehyde
CID 23629329
2-Methylsulfanylnaphthalene-1-carbaldehyde
CID 86253288
Benzanthronsulfosaure
CID 129643709
1-Formylnaphthalene-6-sulphonic acid
CID 15253783
2-(Trifluoromethylsulfonyl)naphthalene-1-carbaldehyde
CID 117953394
4-(4-Fluorobenzoyl)naphthalene-1-sulfonic acid
CID 139945356
2-Formyl-4-phenyl-3-(trifluoromethyl)benzenesulfonic acid
CID 141446061
6-Benzyl-3-formyl-2-(trifluoromethyl)benzenesulfonic acid
CID 153535063

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-formylnaphthalene-2-sulfonate?
The IUPAC name of prop-2-enyl 1-formylnaphthalene-2-sulfonate (CID 87097722) is prop-2-enyl 1-formylnaphthalene-2-sulfonate.
What is the SMILES notation for prop-2-enyl 1-formylnaphthalene-2-sulfonate?
The canonical SMILES for prop-2-enyl 1-formylnaphthalene-2-sulfonate is C=CCOS(=O)(=O)c1ccc2ccccc2c1C=O.
What is the InChIKey of prop-2-enyl 1-formylnaphthalene-2-sulfonate?
The InChIKey is XXWMQKHWKNPERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-2-9-18-19(16,17)14-8-7-11-5-3-4-6-12(11)13(14)10-15/h2-8,10H,1,9H2.
What are the key properties of prop-2-enyl 1-formylnaphthalene-2-sulfonate?
prop-2-enyl 1-formylnaphthalene-2-sulfonate has a molecular weight of 276.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-formylnaphthalene-2-sulfonate is sourced from PubChem (CID 87097722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).