4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid

C14H18O4S — CID 174707830

IUPAC4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid
SMILESCC(C)(C)C=CCS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O4S/c1-14(2,3)9-4-10-19(17,18)12-7-5-11(6-8-12)13(15)16/h4-9H,10H2,1-3H3,(H,15,16)
InChIKeyFNPYZXOWRXXBGL-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.76
Rot. Bonds4

About 4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid

4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid (PubChem CID 174707830) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid
PubChem CID174707830
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid
SMILESCC(C)(C)C=CCS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O4S/c1-14(2,3)9-4-10-19(17,18)12-7-5-11(6-8-12)13(15)16/h4-9H,10H2,1-3H3,(H,15,16)
InChIKeyFNPYZXOWRXXBGL-UHFFFAOYSA-N
XLogP2.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.76
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

4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid
CID 22629070
(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
CID 115043674
4-prop-2-ynylsulfonylbenzoic acid
CID 43140558
(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid
CID 115047345
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid
CID 61030223
[(E)-4,4-dimethylpent-2-enyl]-methylimino-oxo-phenyl-λ6-sulfane
CID 101351722
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
lithium 4-carboxybenzenesulfonate
CID 175581947
3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid
CID 43312415
bis(prop-1-ene);terephthalic acid
CID 159254525

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid?
The IUPAC name of 4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid (CID 174707830) is 4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid.
What is the SMILES notation for 4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid?
The canonical SMILES for 4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid is CC(C)(C)C=CCS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid?
The InChIKey is FNPYZXOWRXXBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-14(2,3)9-4-10-19(17,18)12-7-5-11(6-8-12)13(15)16/h4-9H,10H2,1-3H3,(H,15,16).
What are the key properties of 4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid?
4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid is sourced from PubChem (CID 174707830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).