1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate

C12H11FNO5S- — CID 174973344

IUPAC1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate
SMILESO=C(O)c1cc(F)ccc1CNC(=O)C1(S(=O)[O-])CC1
InChIInChI=1S/C12H12FNO5S/c13-8-2-1-7(9(5-8)10(15)16)6-14-11(17)12(3-4-12)20(18)19/h1-2,5H,3-4,6H2,(H,14,17)(H,15,16)(H,18,19)/p-1
InChIKeyUMBLIPDHJNMOKO-UHFFFAOYSA-M
MW300.29 g/mol
LogP0.55
Rot. Bonds5

About 1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate

1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate (PubChem CID 174973344) has the molecular formula C12H11FNO5S- and a molecular weight of 300.29 g/mol. Its IUPAC name is 1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate.

Molecular Properties

Compound Name1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate
PubChem CID174973344
Molecular FormulaC12H11FNO5S-
Molecular Weight300.29 g/mol
Exact Mass300.03
IUPAC Name1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate
SMILESO=C(O)c1cc(F)ccc1CNC(=O)C1(S(=O)[O-])CC1
InChIInChI=1S/C12H12FNO5S/c13-8-2-1-7(9(5-8)10(15)16)6-14-11(17)12(3-4-12)20(18)19/h1-2,5H,3-4,6H2,(H,14,17)(H,15,16)(H,18,19)/p-1
InChIKeyUMBLIPDHJNMOKO-UHFFFAOYSA-M
XLogP0.55
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate?
The IUPAC name of 1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate (CID 174973344) is 1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate.
What is the SMILES notation for 1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate?
The canonical SMILES for 1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate is O=C(O)c1cc(F)ccc1CNC(=O)C1(S(=O)[O-])CC1.
What is the InChIKey of 1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate?
The InChIKey is UMBLIPDHJNMOKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12FNO5S/c13-8-2-1-7(9(5-8)10(15)16)6-14-11(17)12(3-4-12)20(18)19/h1-2,5H,3-4,6H2,(H,14,17)(H,15,16)(H,18,19)/p-1.
What are the key properties of 1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate?
1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate has a molecular weight of 300.29 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-carboxy-4-fluorophenyl)methylcarbamoyl]cyclopropane-1-sulfinate is sourced from PubChem (CID 174973344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).