CID 12723874

C4H10FNO4S — CID 12723874

IUPAC—
SMILESC1COCC[NH2+]1.O=S(=O)([O-])F
InChIInChI=1S/C4H9NO.FHO3S/c1-3-6-4-2-5-1;1-5(2,3)4/h5H,1-4H2;(H,2,3,4)
InChIKeyFOKGZRYKFAEBJY-UHFFFAOYSA-N
MW187.19 g/mol
LogP-2.00
Rot. Bonds

About CID 12723874

CID 12723874 (PubChem CID 12723874) has the molecular formula C4H10FNO4S and a molecular weight of 187.19 g/mol.

Molecular Properties

Compound NameCID 12723874
PubChem CID12723874
Molecular FormulaC4H10FNO4S
Molecular Weight187.19 g/mol
Exact Mass187.03
IUPAC Name—
SMILESC1COCC[NH2+]1.O=S(=O)([O-])F
InChIInChI=1S/C4H9NO.FHO3S/c1-3-6-4-2-5-1;1-5(2,3)4/h5H,1-4H2;(H,2,3,4)
InChIKeyFOKGZRYKFAEBJY-UHFFFAOYSA-N
XLogP-2.00
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-2.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 12723874?
The IUPAC name of CID 12723874 (CID 12723874) is not available.
What is the SMILES notation for CID 12723874?
The canonical SMILES for CID 12723874 is C1COCC[NH2+]1.O=S(=O)([O-])F.
What is the InChIKey of CID 12723874?
The InChIKey is FOKGZRYKFAEBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO.FHO3S/c1-3-6-4-2-5-1;1-5(2,3)4/h5H,1-4H2;(H,2,3,4).
What are the key properties of CID 12723874?
CID 12723874 has a molecular weight of 187.19 g/mol, XLogP of -2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 12723874 is sourced from PubChem (CID 12723874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).