4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid

C17H13NO5S — CID 141132044

IUPAC4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)OC(=CC#N)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H13NO5S/c1-12-2-8-15(9-3-12)24(21,22)23-16(10-11-18)13-4-6-14(7-5-13)17(19)20/h2-10H,1H3,(H,19,20)
InChIKeyTXMZGRHPGWHVQQ-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.96
Rot. Bonds5

About 4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid

4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid (PubChem CID 141132044) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is 4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid
PubChem CID141132044
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Name4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)OC(=CC#N)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H13NO5S/c1-12-2-8-15(9-3-12)24(21,22)23-16(10-11-18)13-4-6-14(7-5-13)17(19)20/h2-10H,1H3,(H,19,20)
InChIKeyTXMZGRHPGWHVQQ-UHFFFAOYSA-N
XLogP2.96
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate
CID 11483807
[2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate
CID 91253682
[(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate
CID 18511187
4-carboxyoxysulfonylbenzoic acid
CID 174436261
acetonitrile;4-methylbenzoic acid
CID 174694292
CID 158355468
CID 158355468
ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122220841
4-methylbenzoic acid;molecular nitrogen;hydrochloride
CID 174650579
ethyl (Z)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122220839
alumane;4-methylbenzoic acid
CID 173230362
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid?
The IUPAC name of 4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid (CID 141132044) is 4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid.
What is the SMILES notation for 4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid?
The canonical SMILES for 4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid is Cc1ccc(S(=O)(=O)OC(=CC#N)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid?
The InChIKey is TXMZGRHPGWHVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5S/c1-12-2-8-15(9-3-12)24(21,22)23-16(10-11-18)13-4-6-14(7-5-13)17(19)20/h2-10H,1H3,(H,19,20).
What are the key properties of 4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid?
4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid has a molecular weight of 343.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid is sourced from PubChem (CID 141132044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).