4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid

C17H16O6S — CID 126611596

IUPAC4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid
SMILESC=C(C)C(O)Oc1ccc(C(=O)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C17H16O6S/c1-11(2)17(19)23-14-7-3-12(4-8-14)16(18)13-5-9-15(10-6-13)24(20,21)22/h3-10,17,19H,1H2,2H3,(H,20,21,22)
InChIKeyUFGSXXIZMBORBP-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.44
Rot. Bonds6

About 4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid

4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid (PubChem CID 126611596) has the molecular formula C17H16O6S and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid
PubChem CID126611596
Molecular FormulaC17H16O6S
Molecular Weight348.38 g/mol
Exact Mass348.07
IUPAC Name4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid
SMILESC=C(C)C(O)Oc1ccc(C(=O)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C17H16O6S/c1-11(2)17(19)23-14-7-3-12(4-8-14)16(18)13-5-9-15(10-6-13)24(20,21)22/h3-10,17,19H,1H2,2H3,(H,20,21,22)
InChIKeyUFGSXXIZMBORBP-UHFFFAOYSA-N
XLogP2.44
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-phenylmethanone
CID 144654455
CID 88815363
CID 88815363
4-(4-fluorobenzoyl)benzenesulfonic acid
CID 139945300
4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane
CID 173357078
CID 131845691
CID 131845691
6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one
CID 163987759
[4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,5-dimethylphenyl]phenyl] 2-methylprop-2-enoate
CID 135133350
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid
CID 91457618
4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid
CID 101277642
4-propanoylbenzenesulfonic acid
CID 151190628
4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
CID 57218544

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid?
The IUPAC name of 4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid (CID 126611596) is 4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid?
The canonical SMILES for 4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid is C=C(C)C(O)Oc1ccc(C(=O)c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid?
The InChIKey is UFGSXXIZMBORBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6S/c1-11(2)17(19)23-14-7-3-12(4-8-14)16(18)13-5-9-15(10-6-13)24(20,21)22/h3-10,17,19H,1H2,2H3,(H,20,21,22).
What are the key properties of 4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid?
4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid has a molecular weight of 348.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid is sourced from PubChem (CID 126611596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).