4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid

C17H16O7S — CID 87501433

IUPAC4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid
SMILESC=CCc1c(C(=O)O)cc(O)c(O)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16O7S/c1-3-4-12-13(17(20)21)9-14(18)15(19)16(12)24-25(22,23)11-7-5-10(2)6-8-11/h3,5-9,18-19H,1,4H2,2H3,(H,20,21)
InChIKeyFHZKODNMBUKOCG-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.60
Rot. Bonds6

About 4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid

4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid (PubChem CID 87501433) has the molecular formula C17H16O7S and a molecular weight of 364.38 g/mol. Its IUPAC name is 4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid.

Molecular Properties

Compound Name4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid
PubChem CID87501433
Molecular FormulaC17H16O7S
Molecular Weight364.38 g/mol
Exact Mass364.06
IUPAC Name4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid
SMILESC=CCc1c(C(=O)O)cc(O)c(O)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16O7S/c1-3-4-12-13(17(20)21)9-14(18)15(19)16(12)24-25(22,23)11-7-5-10(2)6-8-11/h3,5-9,18-19H,1,4H2,2H3,(H,20,21)
InChIKeyFHZKODNMBUKOCG-UHFFFAOYSA-N
XLogP2.60
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126128719
(E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 129452524
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
[4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 139795895
2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid
CID 23547442
4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid
CID 174480719
4-chloro-3-hydroxy-2-prop-2-enylbenzoic acid
CID 141207283
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126142592

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid?
The IUPAC name of 4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid (CID 87501433) is 4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid.
What is the SMILES notation for 4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid?
The canonical SMILES for 4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid is C=CCc1c(C(=O)O)cc(O)c(O)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid?
The InChIKey is FHZKODNMBUKOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O7S/c1-3-4-12-13(17(20)21)9-14(18)15(19)16(12)24-25(22,23)11-7-5-10(2)6-8-11/h3,5-9,18-19H,1,4H2,2H3,(H,20,21).
What are the key properties of 4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid?
4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid has a molecular weight of 364.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid is sourced from PubChem (CID 87501433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).