4-carbamoylhex-4-ene-1-sulfonic acid

C7H13NO4S — CID 140974099

IUPAC4-carbamoylhex-4-ene-1-sulfonic acid
SMILESCC=C(CCCS(=O)(=O)O)C(N)=O
InChIInChI=1S/C7H13NO4S/c1-2-6(7(8)9)4-3-5-13(10,11)12/h2H,3-5H2,1H3,(H2,8,9)(H,10,11,12)
InChIKeyLUIFFHJQYYWTGL-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.09
Rot. Bonds5

About 4-carbamoylhex-4-ene-1-sulfonic acid

4-carbamoylhex-4-ene-1-sulfonic acid (PubChem CID 140974099) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 4-carbamoylhex-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name4-carbamoylhex-4-ene-1-sulfonic acid
PubChem CID140974099
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name4-carbamoylhex-4-ene-1-sulfonic acid
SMILESCC=C(CCCS(=O)(=O)O)C(N)=O
InChIInChI=1S/C7H13NO4S/c1-2-6(7(8)9)4-3-5-13(10,11)12/h2H,3-5H2,1H3,(H2,8,9)(H,10,11,12)
InChIKeyLUIFFHJQYYWTGL-UHFFFAOYSA-N
XLogP0.09
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-carbamoylhex-4-ene-1-sulfonic acid?
The IUPAC name of 4-carbamoylhex-4-ene-1-sulfonic acid (CID 140974099) is 4-carbamoylhex-4-ene-1-sulfonic acid.
What is the SMILES notation for 4-carbamoylhex-4-ene-1-sulfonic acid?
The canonical SMILES for 4-carbamoylhex-4-ene-1-sulfonic acid is CC=C(CCCS(=O)(=O)O)C(N)=O.
What is the InChIKey of 4-carbamoylhex-4-ene-1-sulfonic acid?
The InChIKey is LUIFFHJQYYWTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-2-6(7(8)9)4-3-5-13(10,11)12/h2H,3-5H2,1H3,(H2,8,9)(H,10,11,12).
What are the key properties of 4-carbamoylhex-4-ene-1-sulfonic acid?
4-carbamoylhex-4-ene-1-sulfonic acid has a molecular weight of 207.25 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoylhex-4-ene-1-sulfonic acid is sourced from PubChem (CID 140974099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).