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

C11H10BrNO4S — CID 68875644

IUPAC[4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl carbamate
SMILESNC(=O)OCS(=O)(=O)c1ccc(C#CCBr)cc1
InChIInChI=1S/C11H10BrNO4S/c12-7-1-2-9-3-5-10(6-4-9)18(15,16)8-17-11(13)14/h3-6H,7-8H2,(H2,13,14)
InChIKeyOCYPRFVNWFMJLX-UHFFFAOYSA-N
MW332.18 g/mol
LogP1.26
Rot. Bonds3

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

[4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl carbamate (PubChem CID 68875644) has the molecular formula C11H10BrNO4S and a molecular weight of 332.18 g/mol. Its IUPAC name is [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl carbamate.

Molecular Properties

Compound Name[4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl carbamate
PubChem CID68875644
Molecular FormulaC11H10BrNO4S
Molecular Weight332.18 g/mol
Exact Mass330.95
IUPAC Name[4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl carbamate
SMILESNC(=O)OCS(=O)(=O)c1ccc(C#CCBr)cc1
InChIInChI=1S/C11H10BrNO4S/c12-7-1-2-9-3-5-10(6-4-9)18(15,16)8-17-11(13)14/h3-6H,7-8H2,(H2,13,14)
InChIKeyOCYPRFVNWFMJLX-UHFFFAOYSA-N
XLogP1.26
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl carbamate?
The IUPAC name of [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl carbamate (CID 68875644) is [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl carbamate.
What is the SMILES notation for [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl carbamate?
The canonical SMILES for [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl carbamate is NC(=O)OCS(=O)(=O)c1ccc(C#CCBr)cc1.
What is the InChIKey of [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl carbamate?
The InChIKey is OCYPRFVNWFMJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4S/c12-7-1-2-9-3-5-10(6-4-9)18(15,16)8-17-11(13)14/h3-6H,7-8H2,(H2,13,14).
What are the key properties of [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl carbamate?
[4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl carbamate has a molecular weight of 332.18 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromoprop-1-ynyl)phenyl]sulfonylmethyl carbamate is sourced from PubChem (CID 68875644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).