2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid

C17H12N2O4S — CID 101488664

IUPAC2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2ccccc2S(=O)(=O)O)O1
InChIInChI=1S/C17H12N2O4S/c1-12-8-14(15(10-18)11-19)9-16(23-12)7-6-13-4-2-3-5-17(13)24(20,21)22/h2-9H,1H3,(H,20,21,22)/b7-6+
InChIKeyIRMQLAWTBAUTMP-VOTSOKGWSA-N
MW340.36 g/mol
LogP3.11
Rot. Bonds3

About 2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid

2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid (PubChem CID 101488664) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid
PubChem CID101488664
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2ccccc2S(=O)(=O)O)O1
InChIInChI=1S/C17H12N2O4S/c1-12-8-14(15(10-18)11-19)9-16(23-12)7-6-13-4-2-3-5-17(13)24(20,21)22/h2-9H,1H3,(H,20,21,22)/b7-6+
InChIKeyIRMQLAWTBAUTMP-VOTSOKGWSA-N
XLogP3.11
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate
CID 44602789
2-[2-[(E)-2-[2-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 87348175
2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 86637633
2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 154574111
2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 139882953
2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 101491322
2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile
CID 173224706
2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 11961177
2-[(E)-2-fluoroethenyl]benzenesulfonic acid
CID 87155479
2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 138500579
2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 58971886
2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
CID 11448748

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid (CID 101488664) is 2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid is CC1=CC(=C(C#N)C#N)C=C(/C=C/c2ccccc2S(=O)(=O)O)O1.
What is the InChIKey of 2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid?
The InChIKey is IRMQLAWTBAUTMP-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H12N2O4S/c1-12-8-14(15(10-18)11-19)9-16(23-12)7-6-13-4-2-3-5-17(13)24(20,21)22/h2-9H,1H3,(H,20,21,22)/b7-6+.
What are the key properties of 2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid?
2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid has a molecular weight of 340.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 101488664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).