butyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate

C14H19NO5S — CID 175771286

IUPACbutyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(S(=O)(=O)c2ccc(O)cc2)C1
InChIInChI=1S/C14H19NO5S/c1-2-3-8-20-14(17)15-9-13(10-15)21(18,19)12-6-4-11(16)5-7-12/h4-7,13,16H,2-3,8-10H2,1H3
InChIKeyYIKBULMMIVCQKO-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.79
Rot. Bonds5

About butyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate

butyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate (PubChem CID 175771286) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is butyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate
PubChem CID175771286
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namebutyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(S(=O)(=O)c2ccc(O)cc2)C1
InChIInChI=1S/C14H19NO5S/c1-2-3-8-20-14(17)15-9-13(10-15)21(18,19)12-6-4-11(16)5-7-12/h4-7,13,16H,2-3,8-10H2,1H3
InChIKeyYIKBULMMIVCQKO-UHFFFAOYSA-N
XLogP1.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate?
The IUPAC name of butyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate (CID 175771286) is butyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate.
What is the SMILES notation for butyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate?
The canonical SMILES for butyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate is CCCCOC(=O)N1CC(S(=O)(=O)c2ccc(O)cc2)C1.
What is the InChIKey of butyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate?
The InChIKey is YIKBULMMIVCQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-2-3-8-20-14(17)15-9-13(10-15)21(18,19)12-6-4-11(16)5-7-12/h4-7,13,16H,2-3,8-10H2,1H3.
What are the key properties of butyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate?
butyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 175771286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).