4-carbamoylhex-4-ene-3-sulfonic acid

C7H13NO4S — CID 174311568

IUPAC4-carbamoylhex-4-ene-3-sulfonic acid
SMILESCC=C(C(N)=O)C(CC)S(=O)(=O)O
InChIInChI=1S/C7H13NO4S/c1-3-5(7(8)9)6(4-2)13(10,11)12/h3,6H,4H2,1-2H3,(H2,8,9)(H,10,11,12)
InChIKeyTYTMMPZGRBUSAE-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.08
Rot. Bonds4

About 4-carbamoylhex-4-ene-3-sulfonic acid

4-carbamoylhex-4-ene-3-sulfonic acid (PubChem CID 174311568) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 4-carbamoylhex-4-ene-3-sulfonic acid.

Molecular Properties

Compound Name4-carbamoylhex-4-ene-3-sulfonic acid
PubChem CID174311568
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name4-carbamoylhex-4-ene-3-sulfonic acid
SMILESCC=C(C(N)=O)C(CC)S(=O)(=O)O
InChIInChI=1S/C7H13NO4S/c1-3-5(7(8)9)6(4-2)13(10,11)12/h3,6H,4H2,1-2H3,(H2,8,9)(H,10,11,12)
InChIKeyTYTMMPZGRBUSAE-UHFFFAOYSA-N
XLogP0.08
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.08
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-3-sulfonic acid?
The IUPAC name of 4-carbamoylhex-4-ene-3-sulfonic acid (CID 174311568) is 4-carbamoylhex-4-ene-3-sulfonic acid.
What is the SMILES notation for 4-carbamoylhex-4-ene-3-sulfonic acid?
The canonical SMILES for 4-carbamoylhex-4-ene-3-sulfonic acid is CC=C(C(N)=O)C(CC)S(=O)(=O)O.
What is the InChIKey of 4-carbamoylhex-4-ene-3-sulfonic acid?
The InChIKey is TYTMMPZGRBUSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-3-5(7(8)9)6(4-2)13(10,11)12/h3,6H,4H2,1-2H3,(H2,8,9)(H,10,11,12).
What are the key properties of 4-carbamoylhex-4-ene-3-sulfonic acid?
4-carbamoylhex-4-ene-3-sulfonic acid has a molecular weight of 207.25 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoylhex-4-ene-3-sulfonic acid is sourced from PubChem (CID 174311568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).