(E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid

C11H14O4S — CID 90282148

IUPAC(E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid
SMILESCOc1ccc(/C=C(\C)CS(=O)(=O)O)cc1
InChIInChI=1S/C11H14O4S/c1-9(8-16(12,13)14)7-10-3-5-11(15-2)6-4-10/h3-7H,8H2,1-2H3,(H,12,13,14)/b9-7+
InChIKeyNCQABNVFOZQXLG-VQHVLOKHSA-N
MW242.30 g/mol
LogP1.99
Rot. Bonds4

About (E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid

(E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid (PubChem CID 90282148) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid
PubChem CID90282148
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name(E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid
SMILESCOc1ccc(/C=C(\C)CS(=O)(=O)O)cc1
InChIInChI=1S/C11H14O4S/c1-9(8-16(12,13)14)7-10-3-5-11(15-2)6-4-10/h3-7H,8H2,1-2H3,(H,12,13,14)/b9-7+
InChIKeyNCQABNVFOZQXLG-VQHVLOKHSA-N
XLogP1.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2-methylprop-1-enyl)-4-methoxybenzene
CID 79323342
1-(3-chloro-2-methylprop-1-enyl)-4-methoxybenzene
CID 70503857
4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 4586282
(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 6157099
1-(4-methoxyphenyl)prop-1-ene-2-sulfonyl chloride
CID 74860286
1-[(E)-2-fluoroprop-1-enyl]-4-methoxybenzene
CID 125475931
(Z)-2-fluoro-3-(4-methoxyphenyl)prop-2-enal
CID 10965119
(2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial
CID 12694230
3-(4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79338398
1-(2,2-dibromoethenyl)-4-methoxybenzene
CID 10859278
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid?
The IUPAC name of (E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid (CID 90282148) is (E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid is COc1ccc(/C=C(\C)CS(=O)(=O)O)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid?
The InChIKey is NCQABNVFOZQXLG-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H14O4S/c1-9(8-16(12,13)14)7-10-3-5-11(15-2)6-4-10/h3-7H,8H2,1-2H3,(H,12,13,14)/b9-7+.
What are the key properties of (E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid?
(E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid has a molecular weight of 242.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid is sourced from PubChem (CID 90282148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).