[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate

C15H19NO5S — CID 91567236

IUPAC[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCS(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C15H19NO5S/c1-15(2,3)16-14(18)21-11-22(19,20)13-8-6-12(7-9-13)5-4-10-17/h6-9,17H,10-11H2,1-3H3,(H,16,18)
InChIKeyOAHBILNONLGJFC-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.29
Rot. Bonds3

About [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate

[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate (PubChem CID 91567236) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate
PubChem CID91567236
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCS(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C15H19NO5S/c1-15(2,3)16-14(18)21-11-22(19,20)13-8-6-12(7-9-13)5-4-10-17/h6-9,17H,10-11H2,1-3H3,(H,16,18)
InChIKeyOAHBILNONLGJFC-UHFFFAOYSA-N
XLogP1.29
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate?
The IUPAC name of [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate (CID 91567236) is [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate.
What is the SMILES notation for [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate?
The canonical SMILES for [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCS(=O)(=O)c1ccc(C#CCO)cc1.
What is the InChIKey of [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate?
The InChIKey is OAHBILNONLGJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-15(2,3)16-14(18)21-11-22(19,20)13-8-6-12(7-9-13)5-4-10-17/h6-9,17H,10-11H2,1-3H3,(H,16,18).
What are the key properties of [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate?
[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate has a molecular weight of 325.39 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl N-tert-butylcarbamate is sourced from PubChem (CID 91567236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).