(2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate

C17H14ClNO4S — CID 60540747

IUPAC(2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate
SMILESC=CCc1ccc(OS(=O)(=O)c2ccc(C#N)c(Cl)c2)c(OC)c1
InChIInChI=1S/C17H14ClNO4S/c1-3-4-12-5-8-16(17(9-12)22-2)23-24(20,21)14-7-6-13(11-19)15(18)10-14/h3,5-10H,1,4H2,2H3
InChIKeyWIJXXWICAQSPNQ-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.72
Rot. Bonds6

About (2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate

(2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate (PubChem CID 60540747) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate.

Molecular Properties

Compound Name(2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate
PubChem CID60540747
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Name(2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate
SMILESC=CCc1ccc(OS(=O)(=O)c2ccc(C#N)c(Cl)c2)c(OC)c1
InChIInChI=1S/C17H14ClNO4S/c1-3-4-12-5-8-16(17(9-12)22-2)23-24(20,21)14-7-6-13(11-19)15(18)10-14/h3,5-10H,1,4H2,2H3
InChIKeyWIJXXWICAQSPNQ-UHFFFAOYSA-N
XLogP3.72
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.72
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-methylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538361
(2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate
CID 26944316
(2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate
CID 31071954
(2-methoxy-4-prop-2-enylphenyl) 2-bromobenzenesulfonate
CID 26944326
(2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate
CID 60540746
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzonitrile
CID 112828122
(2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538384
(2-methoxy-4-prop-2-enylphenoxy)phosphane
CID 155424724
(2-methoxy-4-prop-2-enylphenyl) formate
CID 24835
iron;(2-methoxy-4-prop-2-enylphenyl) formate
CID 174941140
(2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate
CID 18086401

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate?
The IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate (CID 60540747) is (2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate.
What is the SMILES notation for (2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate?
The canonical SMILES for (2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate is C=CCc1ccc(OS(=O)(=O)c2ccc(C#N)c(Cl)c2)c(OC)c1.
What is the InChIKey of (2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate?
The InChIKey is WIJXXWICAQSPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c1-3-4-12-5-8-16(17(9-12)22-2)23-24(20,21)14-7-6-13(11-19)15(18)10-14/h3,5-10H,1,4H2,2H3.
What are the key properties of (2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate?
(2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate has a molecular weight of 363.82 g/mol, XLogP of 3.72, 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) 3-chloro-4-cyanobenzenesulfonate is sourced from PubChem (CID 60540747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).