3-(4-iodophenyl)sulfonylprop-2-ynylcarbamic acid

C10H8INO4S — CID 54034675

IUPAC3-(4-iodophenyl)sulfonylprop-2-ynylcarbamic acid
SMILESO=C(O)NCC#CS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C10H8INO4S/c11-8-2-4-9(5-3-8)17(15,16)7-1-6-12-10(13)14/h2-5,12H,6H2,(H,13,14)
InChIKeyLIBQCMHPFCWTTI-UHFFFAOYSA-N
MW365.15 g/mol
LogP1.29
Rot. Bonds2

About 3-(4-iodophenyl)sulfonylprop-2-ynylcarbamic acid

3-(4-iodophenyl)sulfonylprop-2-ynylcarbamic acid (PubChem CID 54034675) has the molecular formula C10H8INO4S and a molecular weight of 365.15 g/mol. Its IUPAC name is 3-(4-iodophenyl)sulfonylprop-2-ynylcarbamic acid.

Molecular Properties

Compound Name3-(4-iodophenyl)sulfonylprop-2-ynylcarbamic acid
PubChem CID54034675
Molecular FormulaC10H8INO4S
Molecular Weight365.15 g/mol
Exact Mass364.92
IUPAC Name3-(4-iodophenyl)sulfonylprop-2-ynylcarbamic acid
SMILESO=C(O)NCC#CS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C10H8INO4S/c11-8-2-4-9(5-3-8)17(15,16)7-1-6-12-10(13)14/h2-5,12H,6H2,(H,13,14)
InChIKeyLIBQCMHPFCWTTI-UHFFFAOYSA-N
XLogP1.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)sulfonylprop-2-ynylcarbamic acid?
The IUPAC name of 3-(4-iodophenyl)sulfonylprop-2-ynylcarbamic acid (CID 54034675) is 3-(4-iodophenyl)sulfonylprop-2-ynylcarbamic acid.
What is the SMILES notation for 3-(4-iodophenyl)sulfonylprop-2-ynylcarbamic acid?
The canonical SMILES for 3-(4-iodophenyl)sulfonylprop-2-ynylcarbamic acid is O=C(O)NCC#CS(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of 3-(4-iodophenyl)sulfonylprop-2-ynylcarbamic acid?
The InChIKey is LIBQCMHPFCWTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO4S/c11-8-2-4-9(5-3-8)17(15,16)7-1-6-12-10(13)14/h2-5,12H,6H2,(H,13,14).
What are the key properties of 3-(4-iodophenyl)sulfonylprop-2-ynylcarbamic acid?
3-(4-iodophenyl)sulfonylprop-2-ynylcarbamic acid has a molecular weight of 365.15 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)sulfonylprop-2-ynylcarbamic acid is sourced from PubChem (CID 54034675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).