(2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate

C17H17NO6S — CID 60540746

IUPAC(2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate
SMILESC=CCc1ccc(OS(=O)(=O)c2c(C)cccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H17NO6S/c1-4-6-13-9-10-15(16(11-13)23-3)24-25(21,22)17-12(2)7-5-8-14(17)18(19)20/h4-5,7-11H,1,6H2,2-3H3
InChIKeyRKDHJBWGGJAZRB-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.41
Rot. Bonds7

About (2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate

(2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate (PubChem CID 60540746) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate
PubChem CID60540746
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name(2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate
SMILESC=CCc1ccc(OS(=O)(=O)c2c(C)cccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H17NO6S/c1-4-6-13-9-10-15(16(11-13)23-3)24-25(21,22)17-12(2)7-5-8-14(17)18(19)20/h4-5,7-11H,1,6H2,2-3H3
InChIKeyRKDHJBWGGJAZRB-UHFFFAOYSA-N
XLogP3.41
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate
CID 55908737
(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) 5-chlorothiophene-2-sulfonate
CID 26944316
(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) formate
CID 24835
(2-methoxy-4-prop-2-enylphenoxy)phosphane
CID 155424724
iron;(2-methoxy-4-prop-2-enylphenyl) formate
CID 174941140
2-methoxy-1-[2-(4-nitrophenoxy)ethoxy]-4-prop-2-enylbenzene
CID 2289173
ethane;2-methoxy-1-methyl-4-prop-2-enylbenzene
CID 142811862
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35300425

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate?
The IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate (CID 60540746) is (2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate.
What is the SMILES notation for (2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate?
The canonical SMILES for (2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate is C=CCc1ccc(OS(=O)(=O)c2c(C)cccc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of (2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate?
The InChIKey is RKDHJBWGGJAZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-4-6-13-9-10-15(16(11-13)23-3)24-25(21,22)17-12(2)7-5-8-14(17)18(19)20/h4-5,7-11H,1,6H2,2-3H3.
What are the key properties of (2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate?
(2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate has a molecular weight of 363.39 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate is sourced from PubChem (CID 60540746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).