(prop-2-enoylamino) butane-2-sulfonate

C7H13NO4S — CID 18541631

IUPAC(prop-2-enoylamino) butane-2-sulfonate
SMILESC=CC(=O)NOS(=O)(=O)C(C)CC
InChIInChI=1S/C7H13NO4S/c1-4-6(3)13(10,11)12-8-7(9)5-2/h5-6H,2,4H2,1,3H3,(H,8,9)
InChIKeyGZUDVBHUVPZXJY-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.35
Rot. Bonds5

About (prop-2-enoylamino) butane-2-sulfonate

(prop-2-enoylamino) butane-2-sulfonate (PubChem CID 18541631) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is (prop-2-enoylamino) butane-2-sulfonate.

Molecular Properties

Compound Name(prop-2-enoylamino) butane-2-sulfonate
PubChem CID18541631
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name(prop-2-enoylamino) butane-2-sulfonate
SMILESC=CC(=O)NOS(=O)(=O)C(C)CC
InChIInChI=1S/C7H13NO4S/c1-4-6(3)13(10,11)12-8-7(9)5-2/h5-6H,2,4H2,1,3H3,(H,8,9)
InChIKeyGZUDVBHUVPZXJY-UHFFFAOYSA-N
XLogP0.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (prop-2-enoylamino) butane-2-sulfonate?
The IUPAC name of (prop-2-enoylamino) butane-2-sulfonate (CID 18541631) is (prop-2-enoylamino) butane-2-sulfonate.
What is the SMILES notation for (prop-2-enoylamino) butane-2-sulfonate?
The canonical SMILES for (prop-2-enoylamino) butane-2-sulfonate is C=CC(=O)NOS(=O)(=O)C(C)CC.
What is the InChIKey of (prop-2-enoylamino) butane-2-sulfonate?
The InChIKey is GZUDVBHUVPZXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-4-6(3)13(10,11)12-8-7(9)5-2/h5-6H,2,4H2,1,3H3,(H,8,9).
What are the key properties of (prop-2-enoylamino) butane-2-sulfonate?
(prop-2-enoylamino) butane-2-sulfonate has a molecular weight of 207.25 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-2-enoylamino) butane-2-sulfonate is sourced from PubChem (CID 18541631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).