(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid

C12H14O4S — CID 115047345

IUPAC(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid
SMILESCc1ccc(S(=O)(=O)C/C=C/CC(=O)O)cc1
InChIInChI=1S/C12H14O4S/c1-10-5-7-11(8-6-10)17(15,16)9-3-2-4-12(13)14/h2-3,5-8H,4,9H2,1H3,(H,13,14)/b3-2+
InChIKeyNGPPYVWRALKIHR-NSCUHMNNSA-N
MW254.31 g/mol
LogP1.80
Rot. Bonds5

About (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid

(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid (PubChem CID 115047345) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid.

Molecular Properties

Compound Name(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid
PubChem CID115047345
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid
SMILESCc1ccc(S(=O)(=O)C/C=C/CC(=O)O)cc1
InChIInChI=1S/C12H14O4S/c1-10-5-7-11(8-6-10)17(15,16)9-3-2-4-12(13)14/h2-3,5-8H,4,9H2,1H3,(H,13,14)/b3-2+
InChIKeyNGPPYVWRALKIHR-NSCUHMNNSA-N
XLogP1.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
CID 115043674
(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
CID 134857107
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid
CID 122231634
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene
CID 174329953
1-[(Z)-3-deuterio-3-methylsulfanylprop-2-enyl]sulfonyl-4-methylbenzene
CID 10105846
(E)-4-(benzenesulfonyl)but-2-en-1-ol
CID 102081679
3-(4-methylphenyl)sulfonyl-2-oxopropanal
CID 174250948
1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 12572204
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550

Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid?
The IUPAC name of (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid (CID 115047345) is (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid.
What is the SMILES notation for (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid?
The canonical SMILES for (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid is Cc1ccc(S(=O)(=O)C/C=C/CC(=O)O)cc1.
What is the InChIKey of (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid?
The InChIKey is NGPPYVWRALKIHR-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14O4S/c1-10-5-7-11(8-6-10)17(15,16)9-3-2-4-12(13)14/h2-3,5-8H,4,9H2,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid?
(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid is sourced from PubChem (CID 115047345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).