[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl carbamate

C11H11NO5S — CID 68878376

IUPAC[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl carbamate
SMILESNC(=O)OCS(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C11H11NO5S/c12-11(14)17-8-18(15,16)10-5-3-9(4-6-10)2-1-7-13/h3-6,13H,7-8H2,(H2,12,14)
InChIKeyIUCHQRNBAXSIHF-UHFFFAOYSA-N
MW269.28 g/mol
LogP-0.14
Rot. Bonds3

About [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl carbamate

[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl carbamate (PubChem CID 68878376) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl carbamate.

Molecular Properties

Compound Name[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl carbamate
PubChem CID68878376
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl carbamate
SMILESNC(=O)OCS(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C11H11NO5S/c12-11(14)17-8-18(15,16)10-5-3-9(4-6-10)2-1-7-13/h3-6,13H,7-8H2,(H2,12,14)
InChIKeyIUCHQRNBAXSIHF-UHFFFAOYSA-N
XLogP-0.14
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 5-0.14
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 carbamate?
The IUPAC name of [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl carbamate (CID 68878376) is [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl carbamate.
What is the SMILES notation for [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl carbamate?
The canonical SMILES for [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl carbamate is NC(=O)OCS(=O)(=O)c1ccc(C#CCO)cc1.
What is the InChIKey of [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl carbamate?
The InChIKey is IUCHQRNBAXSIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c12-11(14)17-8-18(15,16)10-5-3-9(4-6-10)2-1-7-13/h3-6,13H,7-8H2,(H2,12,14).
What are the key properties of [4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl carbamate?
[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylmethyl carbamate has a molecular weight of 269.28 g/mol, XLogP of -0.14, 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 carbamate is sourced from PubChem (CID 68878376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).