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

C15H12Cl2N4O3S2 — CID 59850268

IUPAC5-[[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole
SMILESCS(=O)(=O)c1ccc(Sc2cc(Cl)ccc2OCc2nn[nH]n2)c(Cl)c1
InChIInChI=1S/C15H12Cl2N4O3S2/c1-26(22,23)10-3-5-13(11(17)7-10)25-14-6-9(16)2-4-12(14)24-8-15-18-20-21-19-15/h2-7H,8H2,1H3,(H,18,19,20,21)
InChIKeyJMJUNXAFDHECIV-UHFFFAOYSA-N
MW431.33 g/mol
LogP3.64
Rot. Bonds6

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

5-[[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole (PubChem CID 59850268) has the molecular formula C15H12Cl2N4O3S2 and a molecular weight of 431.33 g/mol. Its IUPAC name is 5-[[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole
PubChem CID59850268
Molecular FormulaC15H12Cl2N4O3S2
Molecular Weight431.33 g/mol
Exact Mass429.97
IUPAC Name5-[[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole
SMILESCS(=O)(=O)c1ccc(Sc2cc(Cl)ccc2OCc2nn[nH]n2)c(Cl)c1
InChIInChI=1S/C15H12Cl2N4O3S2/c1-26(22,23)10-3-5-13(11(17)7-10)25-14-6-9(16)2-4-12(14)24-8-15-18-20-21-19-15/h2-7H,8H2,1H3,(H,18,19,20,21)
InChIKeyJMJUNXAFDHECIV-UHFFFAOYSA-N
XLogP3.64
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole
CID 24769732
sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride
CID 67346100
[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate
CID 91074267
2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid
CID 11773171
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
2-[4-(2,4-dichlorophenoxy)-5-methyl-1H-pyrazol-3-yl]-5-(2H-tetrazol-5-ylmethoxy)phenol
CID 164946717
ethane;5-[(5-ethyl-2-fluorophenoxy)methyl]-2H-tetrazole
CID 142360325
5-[(2-methylphenoxy)methyl]-2H-tetrazole
CID 82075517
(E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene
CID 143697600
(E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine
CID 42623112
2-(2,4-dichlorophenoxy)-5-methylsulfonylaniline
CID 43448156
2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
CID 56594650

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole?
The IUPAC name of 5-[[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole (CID 59850268) is 5-[[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole.
What is the SMILES notation for 5-[[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole?
The canonical SMILES for 5-[[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole is CS(=O)(=O)c1ccc(Sc2cc(Cl)ccc2OCc2nn[nH]n2)c(Cl)c1.
What is the InChIKey of 5-[[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole?
The InChIKey is JMJUNXAFDHECIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4O3S2/c1-26(22,23)10-3-5-13(11(17)7-10)25-14-6-9(16)2-4-12(14)24-8-15-18-20-21-19-15/h2-7H,8H2,1H3,(H,18,19,20,21).
What are the key properties of 5-[[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole?
5-[[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole has a molecular weight of 431.33 g/mol, XLogP of 3.64, 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-(2-chloro-4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole is sourced from PubChem (CID 59850268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).