5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole

C15H13ClN4O3S2 — CID 24769732

IUPAC5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole
SMILESCS(=O)(=O)c1ccc(Sc2cc(Cl)ccc2OCc2nn[nH]n2)cc1
InChIInChI=1S/C15H13ClN4O3S2/c1-25(21,22)12-5-3-11(4-6-12)24-14-8-10(16)2-7-13(14)23-9-15-17-19-20-18-15/h2-8H,9H2,1H3,(H,17,18,19,20)
InChIKeyRSXKAOLCLRNVEJ-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.99
Rot. Bonds6

About 5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole

5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole (PubChem CID 24769732) has the molecular formula C15H13ClN4O3S2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole
PubChem CID24769732
Molecular FormulaC15H13ClN4O3S2
Molecular Weight396.88 g/mol
Exact Mass396.01
IUPAC Name5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole
SMILESCS(=O)(=O)c1ccc(Sc2cc(Cl)ccc2OCc2nn[nH]n2)cc1
InChIInChI=1S/C15H13ClN4O3S2/c1-25(21,22)12-5-3-11(4-6-12)24-14-8-10(16)2-7-13(14)23-9-15-17-19-20-18-15/h2-8H,9H2,1H3,(H,17,18,19,20)
InChIKeyRSXKAOLCLRNVEJ-UHFFFAOYSA-N
XLogP2.99
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole
CID 59850268
4-chloro-6-(4-methylsulfonylphenyl)sulfanylpyrimidine
CID 55175211
2-chloro-4-(4-methylsulfonylphenyl)sulfanylpyridine
CID 63778848
2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid
CID 11773171
ethane;5-[(5-ethyl-2-fluorophenoxy)methyl]-2H-tetrazole
CID 142360325
5-[(2-methylphenoxy)methyl]-2H-tetrazole
CID 82075517
sodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate
CID 141109110
2-[4-(2,4-dichlorophenoxy)-5-methyl-1H-pyrazol-3-yl]-5-(2H-tetrazol-5-ylmethoxy)phenol
CID 164946717
tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
CID 70673466
2-(4-chlorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol
CID 110885157
sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride
CID 67346100
4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene
CID 114847043

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole?
The IUPAC name of 5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole (CID 24769732) is 5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole.
What is the SMILES notation for 5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole?
The canonical SMILES for 5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole is CS(=O)(=O)c1ccc(Sc2cc(Cl)ccc2OCc2nn[nH]n2)cc1.
What is the InChIKey of 5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole?
The InChIKey is RSXKAOLCLRNVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3S2/c1-25(21,22)12-5-3-11(4-6-12)24-14-8-10(16)2-7-13(14)23-9-15-17-19-20-18-15/h2-8H,9H2,1H3,(H,17,18,19,20).
What are the key properties of 5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole?
5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole has a molecular weight of 396.88 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole is sourced from PubChem (CID 24769732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).