3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol

C14H11ClN4O3S2 — CID 141025310

IUPAC3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol
SMILESO=S(=O)(c1ccc(Cl)cc1)c1sccc1C=CC(O)c1nn[nH]n1
InChIInChI=1S/C14H11ClN4O3S2/c15-10-2-4-11(5-3-10)24(21,22)14-9(7-8-23-14)1-6-12(20)13-16-18-19-17-13/h1-8,12,20H,(H,16,17,18,19)
InChIKeyFRBHUEFPTMOXFG-UHFFFAOYSA-N
MW382.85 g/mol
LogP2.49
Rot. Bonds5

About 3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol

3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol (PubChem CID 141025310) has the molecular formula C14H11ClN4O3S2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol
PubChem CID141025310
Molecular FormulaC14H11ClN4O3S2
Molecular Weight382.85 g/mol
Exact Mass382.00
IUPAC Name3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol
SMILESO=S(=O)(c1ccc(Cl)cc1)c1sccc1C=CC(O)c1nn[nH]n1
InChIInChI=1S/C14H11ClN4O3S2/c15-10-2-4-11(5-3-10)24(21,22)14-9(7-8-23-14)1-6-12(20)13-16-18-19-17-13/h1-8,12,20H,(H,16,17,18,19)
InChIKeyFRBHUEFPTMOXFG-UHFFFAOYSA-N
XLogP2.49
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol (CID 141025310) is 3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol is O=S(=O)(c1ccc(Cl)cc1)c1sccc1C=CC(O)c1nn[nH]n1.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol?
The InChIKey is FRBHUEFPTMOXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O3S2/c15-10-2-4-11(5-3-10)24(21,22)14-9(7-8-23-14)1-6-12(20)13-16-18-19-17-13/h1-8,12,20H,(H,16,17,18,19).
What are the key properties of 3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol?
3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol has a molecular weight of 382.85 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol is sourced from PubChem (CID 141025310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).