[4-[4-[4-(aminomethyl)phenyl]-5-oxo-2H-furan-3-yl]-2-chlorophenyl]methanesulfinate

C18H15ClNO4S- — CID 174459059

IUPAC[4-[4-[4-(aminomethyl)phenyl]-5-oxo-2H-furan-3-yl]-2-chlorophenyl]methanesulfinate
SMILESNCc1ccc(C2=C(c3ccc(CS(=O)[O-])c(Cl)c3)COC2=O)cc1
InChIInChI=1S/C18H16ClNO4S/c19-16-7-13(5-6-14(16)10-25(22)23)15-9-24-18(21)17(15)12-3-1-11(8-20)2-4-12/h1-7H,8-10,20H2,(H,22,23)/p-1
InChIKeyMRVZKZXRBMRUSR-UHFFFAOYSA-M
MW376.84 g/mol
LogP2.65
Rot. Bonds5

About [4-[4-[4-(aminomethyl)phenyl]-5-oxo-2H-furan-3-yl]-2-chlorophenyl]methanesulfinate

[4-[4-[4-(aminomethyl)phenyl]-5-oxo-2H-furan-3-yl]-2-chlorophenyl]methanesulfinate (PubChem CID 174459059) has the molecular formula C18H15ClNO4S- and a molecular weight of 376.84 g/mol. Its IUPAC name is [4-[4-[4-(aminomethyl)phenyl]-5-oxo-2H-furan-3-yl]-2-chlorophenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[4-[4-(aminomethyl)phenyl]-5-oxo-2H-furan-3-yl]-2-chlorophenyl]methanesulfinate
PubChem CID174459059
Molecular FormulaC18H15ClNO4S-
Molecular Weight376.84 g/mol
Exact Mass376.04
IUPAC Name[4-[4-[4-(aminomethyl)phenyl]-5-oxo-2H-furan-3-yl]-2-chlorophenyl]methanesulfinate
SMILESNCc1ccc(C2=C(c3ccc(CS(=O)[O-])c(Cl)c3)COC2=O)cc1
InChIInChI=1S/C18H16ClNO4S/c19-16-7-13(5-6-14(16)10-25(22)23)15-9-24-18(21)17(15)12-3-1-11(8-20)2-4-12/h1-7H,8-10,20H2,(H,22,23)/p-1
InChIKeyMRVZKZXRBMRUSR-UHFFFAOYSA-M
XLogP2.65
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(aminomethyl)phenyl]-5-oxo-2H-furan-3-yl]-2-chlorophenyl]methanesulfinate?
The IUPAC name of [4-[4-[4-(aminomethyl)phenyl]-5-oxo-2H-furan-3-yl]-2-chlorophenyl]methanesulfinate (CID 174459059) is [4-[4-[4-(aminomethyl)phenyl]-5-oxo-2H-furan-3-yl]-2-chlorophenyl]methanesulfinate.
What is the SMILES notation for [4-[4-[4-(aminomethyl)phenyl]-5-oxo-2H-furan-3-yl]-2-chlorophenyl]methanesulfinate?
The canonical SMILES for [4-[4-[4-(aminomethyl)phenyl]-5-oxo-2H-furan-3-yl]-2-chlorophenyl]methanesulfinate is NCc1ccc(C2=C(c3ccc(CS(=O)[O-])c(Cl)c3)COC2=O)cc1.
What is the InChIKey of [4-[4-[4-(aminomethyl)phenyl]-5-oxo-2H-furan-3-yl]-2-chlorophenyl]methanesulfinate?
The InChIKey is MRVZKZXRBMRUSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16ClNO4S/c19-16-7-13(5-6-14(16)10-25(22)23)15-9-24-18(21)17(15)12-3-1-11(8-20)2-4-12/h1-7H,8-10,20H2,(H,22,23)/p-1.
What are the key properties of [4-[4-[4-(aminomethyl)phenyl]-5-oxo-2H-furan-3-yl]-2-chlorophenyl]methanesulfinate?
[4-[4-[4-(aminomethyl)phenyl]-5-oxo-2H-furan-3-yl]-2-chlorophenyl]methanesulfinate has a molecular weight of 376.84 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(aminomethyl)phenyl]-5-oxo-2H-furan-3-yl]-2-chlorophenyl]methanesulfinate is sourced from PubChem (CID 174459059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).