1-(2-methylprop-2-enoyloxy)-4-[(sulfinoamino)methyl]benzene

C11H13NO4S — CID 23469435

IUPAC1-(2-methylprop-2-enoyloxy)-4-[(sulfinoamino)methyl]benzene
SMILESC=C(C)C(=O)Oc1ccc(CNS(=O)O)cc1
InChIInChI=1S/C11H13NO4S/c1-8(2)11(13)16-10-5-3-9(4-6-10)7-12-17(14)15/h3-6,12H,1,7H2,2H3,(H,14,15)
InChIKeyLEFQDHGLXNGYGN-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.39
Rot. Bonds5

About 1-(2-methylprop-2-enoyloxy)-4-[(sulfinoamino)methyl]benzene

1-(2-methylprop-2-enoyloxy)-4-[(sulfinoamino)methyl]benzene (PubChem CID 23469435) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoyloxy)-4-[(sulfinoamino)methyl]benzene.

Molecular Properties

Compound Name1-(2-methylprop-2-enoyloxy)-4-[(sulfinoamino)methyl]benzene
PubChem CID23469435
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name1-(2-methylprop-2-enoyloxy)-4-[(sulfinoamino)methyl]benzene
SMILESC=C(C)C(=O)Oc1ccc(CNS(=O)O)cc1
InChIInChI=1S/C11H13NO4S/c1-8(2)11(13)16-10-5-3-9(4-6-10)7-12-17(14)15/h3-6,12H,1,7H2,2H3,(H,14,15)
InChIKeyLEFQDHGLXNGYGN-UHFFFAOYSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584
[4-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]phenyl] 2-methylprop-2-enoate
CID 155241279
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
[4-bis[4-(2-methylprop-2-enoyloxy)phenyl]stibanylphenyl] 2-methylprop-2-enoate
CID 172846034
[4-[[4-[bis[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl]-[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate
CID 169009058
[4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethyl]naphthalen-1-yl]ethyl]phenyl] 2-methylprop-2-enoate
CID 121370036
[4-[4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219900
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] 2-methylprop-2-enoate
CID 89309007
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoyloxy)-4-[(sulfinoamino)methyl]benzene?
The IUPAC name of 1-(2-methylprop-2-enoyloxy)-4-[(sulfinoamino)methyl]benzene (CID 23469435) is 1-(2-methylprop-2-enoyloxy)-4-[(sulfinoamino)methyl]benzene.
What is the SMILES notation for 1-(2-methylprop-2-enoyloxy)-4-[(sulfinoamino)methyl]benzene?
The canonical SMILES for 1-(2-methylprop-2-enoyloxy)-4-[(sulfinoamino)methyl]benzene is C=C(C)C(=O)Oc1ccc(CNS(=O)O)cc1.
What is the InChIKey of 1-(2-methylprop-2-enoyloxy)-4-[(sulfinoamino)methyl]benzene?
The InChIKey is LEFQDHGLXNGYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-8(2)11(13)16-10-5-3-9(4-6-10)7-12-17(14)15/h3-6,12H,1,7H2,2H3,(H,14,15).
What are the key properties of 1-(2-methylprop-2-enoyloxy)-4-[(sulfinoamino)methyl]benzene?
1-(2-methylprop-2-enoyloxy)-4-[(sulfinoamino)methyl]benzene has a molecular weight of 255.29 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoyloxy)-4-[(sulfinoamino)methyl]benzene is sourced from PubChem (CID 23469435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).