(2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate

C14H13ClO4S2 — CID 26944316

IUPAC(2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate
SMILESC=CCc1ccc(OS(=O)(=O)c2ccc(Cl)s2)c(OC)c1
InChIInChI=1S/C14H13ClO4S2/c1-3-4-10-5-6-11(12(9-10)18-2)19-21(16,17)14-8-7-13(15)20-14/h3,5-9H,1,4H2,2H3
InChIKeyNSXPCYOKJNYWHW-UHFFFAOYSA-N
MW344.84 g/mol
LogP3.91
Rot. Bonds6

About (2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate

(2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate (PubChem CID 26944316) has the molecular formula C14H13ClO4S2 and a molecular weight of 344.84 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate.

Molecular Properties

Compound Name(2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate
PubChem CID26944316
Molecular FormulaC14H13ClO4S2
Molecular Weight344.84 g/mol
Exact Mass343.99
IUPAC Name(2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate
SMILESC=CCc1ccc(OS(=O)(=O)c2ccc(Cl)s2)c(OC)c1
InChIInChI=1S/C14H13ClO4S2/c1-3-4-10-5-6-11(12(9-10)18-2)19-21(16,17)14-8-7-13(15)20-14/h3,5-9H,1,4H2,2H3
InChIKeyNSXPCYOKJNYWHW-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-4-prop-2-enylphenyl) 2-bromobenzenesulfonate
CID 26944326
(2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60540747
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
(2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate
CID 31071954
(2-methoxy-4-prop-2-enylphenyl) formate
CID 24835
(2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate
CID 60540746
(2-methoxy-4-prop-2-enylphenoxy)phosphane
CID 155424724
1,2-dimethoxy-3-(2-methoxy-4-prop-2-enylphenoxy)-5-prop-2-enylbenzene
CID 122178034
iron;(2-methoxy-4-prop-2-enylphenyl) formate
CID 174941140
2-methoxy-1-propan-2-yloxy-4-prop-2-enylbenzene
CID 57350376
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate?
The IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate (CID 26944316) is (2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate.
What is the SMILES notation for (2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate?
The canonical SMILES for (2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate is C=CCc1ccc(OS(=O)(=O)c2ccc(Cl)s2)c(OC)c1.
What is the InChIKey of (2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate?
The InChIKey is NSXPCYOKJNYWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4S2/c1-3-4-10-5-6-11(12(9-10)18-2)19-21(16,17)14-8-7-13(15)20-14/h3,5-9H,1,4H2,2H3.
What are the key properties of (2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate?
(2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate has a molecular weight of 344.84 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate is sourced from PubChem (CID 26944316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).