1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one

C14H9ClN4O5S — CID 69142033

IUPAC1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1nn[nH]n1)c1cc(S(=O)(=O)c2ccc(Cl)cc2)co1
InChIInChI=1S/C14H9ClN4O5S/c15-8-1-3-9(4-2-8)25(22,23)10-5-13(24-7-10)11(20)6-12(21)14-16-18-19-17-14/h1-7,21H,(H,16,17,18,19)
InChIKeyASRNNXHYXCUFQC-UHFFFAOYSA-N
MW380.77 g/mol
LogP2.06
Rot. Bonds5

About 1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one

1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69142033) has the molecular formula C14H9ClN4O5S and a molecular weight of 380.77 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69142033
Molecular FormulaC14H9ClN4O5S
Molecular Weight380.77 g/mol
Exact Mass380.00
IUPAC Name1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1nn[nH]n1)c1cc(S(=O)(=O)c2ccc(Cl)cc2)co1
InChIInChI=1S/C14H9ClN4O5S/c15-8-1-3-9(4-2-8)25(22,23)10-5-13(24-7-10)11(20)6-12(21)14-16-18-19-17-14/h1-7,21H,(H,16,17,18,19)
InChIKeyASRNNXHYXCUFQC-UHFFFAOYSA-N
XLogP2.06
TPSA139.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.77
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69142033) is 1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1nn[nH]n1)c1cc(S(=O)(=O)c2ccc(Cl)cc2)co1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is ASRNNXHYXCUFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O5S/c15-8-1-3-9(4-2-8)25(22,23)10-5-13(24-7-10)11(20)6-12(21)14-16-18-19-17-14/h1-7,21H,(H,16,17,18,19).
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 380.77 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69142033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).