prop-2-enyl 4-(1-amino-1-sulfinooxyethyl)-3-(cyclopropylmethoxy)benzoate

C16H21NO6S — CID 174758357

IUPACprop-2-enyl 4-(1-amino-1-sulfinooxyethyl)-3-(cyclopropylmethoxy)benzoate
SMILESC=CCOC(=O)c1ccc(C(C)(N)OS(=O)O)c(OCC2CC2)c1
InChIInChI=1S/C16H21NO6S/c1-3-8-21-15(18)12-6-7-13(16(2,17)23-24(19)20)14(9-12)22-10-11-4-5-11/h3,6-7,9,11H,1,4-5,8,10,17H2,2H3,(H,19,20)
InChIKeyLNVDZMAOOAKJQP-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.10
Rot. Bonds9

About prop-2-enyl 4-(1-amino-1-sulfinooxyethyl)-3-(cyclopropylmethoxy)benzoate

prop-2-enyl 4-(1-amino-1-sulfinooxyethyl)-3-(cyclopropylmethoxy)benzoate (PubChem CID 174758357) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is prop-2-enyl 4-(1-amino-1-sulfinooxyethyl)-3-(cyclopropylmethoxy)benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-(1-amino-1-sulfinooxyethyl)-3-(cyclopropylmethoxy)benzoate
PubChem CID174758357
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Nameprop-2-enyl 4-(1-amino-1-sulfinooxyethyl)-3-(cyclopropylmethoxy)benzoate
SMILESC=CCOC(=O)c1ccc(C(C)(N)OS(=O)O)c(OCC2CC2)c1
InChIInChI=1S/C16H21NO6S/c1-3-8-21-15(18)12-6-7-13(16(2,17)23-24(19)20)14(9-12)22-10-11-4-5-11/h3,6-7,9,11H,1,4-5,8,10,17H2,2H3,(H,19,20)
InChIKeyLNVDZMAOOAKJQP-UHFFFAOYSA-N
XLogP2.10
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(1-amino-1-sulfinooxyethyl)-3-(cyclopropylmethoxy)benzoate?
The IUPAC name of prop-2-enyl 4-(1-amino-1-sulfinooxyethyl)-3-(cyclopropylmethoxy)benzoate (CID 174758357) is prop-2-enyl 4-(1-amino-1-sulfinooxyethyl)-3-(cyclopropylmethoxy)benzoate.
What is the SMILES notation for prop-2-enyl 4-(1-amino-1-sulfinooxyethyl)-3-(cyclopropylmethoxy)benzoate?
The canonical SMILES for prop-2-enyl 4-(1-amino-1-sulfinooxyethyl)-3-(cyclopropylmethoxy)benzoate is C=CCOC(=O)c1ccc(C(C)(N)OS(=O)O)c(OCC2CC2)c1.
What is the InChIKey of prop-2-enyl 4-(1-amino-1-sulfinooxyethyl)-3-(cyclopropylmethoxy)benzoate?
The InChIKey is LNVDZMAOOAKJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-3-8-21-15(18)12-6-7-13(16(2,17)23-24(19)20)14(9-12)22-10-11-4-5-11/h3,6-7,9,11H,1,4-5,8,10,17H2,2H3,(H,19,20).
What are the key properties of prop-2-enyl 4-(1-amino-1-sulfinooxyethyl)-3-(cyclopropylmethoxy)benzoate?
prop-2-enyl 4-(1-amino-1-sulfinooxyethyl)-3-(cyclopropylmethoxy)benzoate has a molecular weight of 355.41 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(1-amino-1-sulfinooxyethyl)-3-(cyclopropylmethoxy)benzoate is sourced from PubChem (CID 174758357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).