[1-[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate

C15H19NO5S — CID 67189102

IUPAC[1-[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate
SMILESCC(C)(C)C(OC(N)=O)S(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C15H19NO5S/c1-15(2,3)13(21-14(16)18)22(19,20)12-8-6-11(7-9-12)5-4-10-17/h6-9,13,17H,10H2,1-3H3,(H2,16,18)
InChIKeyJHDLHXYBRRMNHC-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.27
Rot. Bonds3

About [1-[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate

[1-[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate (PubChem CID 67189102) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is [1-[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate.

Molecular Properties

Compound Name[1-[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate
PubChem CID67189102
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name[1-[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate
SMILESCC(C)(C)C(OC(N)=O)S(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C15H19NO5S/c1-15(2,3)13(21-14(16)18)22(19,20)12-8-6-11(7-9-12)5-4-10-17/h6-9,13,17H,10H2,1-3H3,(H2,16,18)
InChIKeyJHDLHXYBRRMNHC-UHFFFAOYSA-N
XLogP1.27
TPSA106.69 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 ≤ 51.27
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 [1-[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate?
The IUPAC name of [1-[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate (CID 67189102) is [1-[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate.
What is the SMILES notation for [1-[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate?
The canonical SMILES for [1-[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate is CC(C)(C)C(OC(N)=O)S(=O)(=O)c1ccc(C#CCO)cc1.
What is the InChIKey of [1-[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate?
The InChIKey is JHDLHXYBRRMNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-15(2,3)13(21-14(16)18)22(19,20)12-8-6-11(7-9-12)5-4-10-17/h6-9,13,17H,10H2,1-3H3,(H2,16,18).
What are the key properties of [1-[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate?
[1-[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate has a molecular weight of 325.39 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-2,2-dimethylpropyl] carbamate is sourced from PubChem (CID 67189102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).