[2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate

C11H11NO3S — CID 54287399

IUPAC[2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate
SMILESCc1ccc(C(C#N)=COS(C)(=O)=O)cc1
InChIInChI=1S/C11H11NO3S/c1-9-3-5-10(6-4-9)11(7-12)8-15-16(2,13)14/h3-6,8H,1-2H3
InChIKeyRVCIAHJVSNBQEW-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.84
Rot. Bonds3

About [2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate

[2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate (PubChem CID 54287399) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is [2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate.

Molecular Properties

Compound Name[2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate
PubChem CID54287399
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name[2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate
SMILESCc1ccc(C(C#N)=COS(C)(=O)=O)cc1
InChIInChI=1S/C11H11NO3S/c1-9-3-5-10(6-4-9)11(7-12)8-15-16(2,13)14/h3-6,8H,1-2H3
InChIKeyRVCIAHJVSNBQEW-UHFFFAOYSA-N
XLogP1.84
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate
CID 174971130
ethyl (E)-3-cyano-3-(4-methylphenyl)prop-2-enoate
CID 6373114
4-[(Z)-1-cyano-2-methoxyethenyl]benzonitrile
CID 13444746
(E)-3-(2-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374748
2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 154730336
[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate
CID 59742620
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077
(Z)-3-[4-(dimethylamino)cyclohexyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 6088162
(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652289
(2E,4E)-5-(4-methoxyphenyl)-2-(4-methylphenyl)penta-2,4-dienenitrile
CID 6341462
(E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374798
2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile
CID 74007189

Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate?
The IUPAC name of [2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate (CID 54287399) is [2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate.
What is the SMILES notation for [2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate?
The canonical SMILES for [2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate is Cc1ccc(C(C#N)=COS(C)(=O)=O)cc1.
What is the InChIKey of [2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate?
The InChIKey is RVCIAHJVSNBQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-9-3-5-10(6-4-9)11(7-12)8-15-16(2,13)14/h3-6,8H,1-2H3.
What are the key properties of [2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate?
[2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate has a molecular weight of 237.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-(4-methylphenyl)ethenyl] methanesulfonate is sourced from PubChem (CID 54287399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).