5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole

C23H17ClF4N4O3S — CID 69210124

IUPAC5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole
SMILESO=S(=O)(Cc1ccccc1F)c1ccc(Oc2cc(Cc3nn[nH]n3)cc(C(F)(F)CF)c2)c(Cl)c1
InChIInChI=1S/C23H17ClF4N4O3S/c24-19-11-18(36(33,34)12-15-3-1-2-4-20(15)26)5-6-21(19)35-17-8-14(9-22-29-31-32-30-22)7-16(10-17)23(27,28)13-25/h1-8,10-11H,9,12-13H2,(H,29,30,31,32)
InChIKeyDOPXEQPORXALND-UHFFFAOYSA-N
MW540.93 g/mol
LogP5.41
Rot. Bonds9

About 5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole

5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole (PubChem CID 69210124) has the molecular formula C23H17ClF4N4O3S and a molecular weight of 540.93 g/mol. Its IUPAC name is 5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole
PubChem CID69210124
Molecular FormulaC23H17ClF4N4O3S
Molecular Weight540.93 g/mol
Exact Mass540.06
IUPAC Name5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole
SMILESO=S(=O)(Cc1ccccc1F)c1ccc(Oc2cc(Cc3nn[nH]n3)cc(C(F)(F)CF)c2)c(Cl)c1
InChIInChI=1S/C23H17ClF4N4O3S/c24-19-11-18(36(33,34)12-15-3-1-2-4-20(15)26)5-6-21(19)35-17-8-14(9-22-29-31-32-30-22)7-16(10-17)23(27,28)13-25/h1-8,10-11H,9,12-13H2,(H,29,30,31,32)
InChIKeyDOPXEQPORXALND-UHFFFAOYSA-N
XLogP5.41
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate
CID 91383312
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CID 143485401
2-[(2-fluorophenyl)methylsulfonyl]naphthalene
CID 56732613
1-fluoro-2-[(4-fluorophenyl)sulfonylmethyl]benzene
CID 60777072
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CID 61375597
2-[3-(2-chloro-4-ethylsulfonylphenoxy)-5-hydroxyphenyl]acetic acid
CID 69139589
3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol
CID 148885646
5-[(3-tert-butylphenyl)methyl]-2H-tetrazole
CID 176700607
3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 25101384
3-chloro-4-(4-chloro-3-fluorophenoxy)benzenesulfonyl chloride
CID 82717120
5-[(3,4-dimethoxyphenyl)methyl]-2H-tetrazole
CID 684046
5-[(5-fluoro-2-methoxyphenyl)methyl]-2H-tetrazole
CID 82126586

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole?
The IUPAC name of 5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole (CID 69210124) is 5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole.
What is the SMILES notation for 5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole?
The canonical SMILES for 5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole is O=S(=O)(Cc1ccccc1F)c1ccc(Oc2cc(Cc3nn[nH]n3)cc(C(F)(F)CF)c2)c(Cl)c1.
What is the InChIKey of 5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole?
The InChIKey is DOPXEQPORXALND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N4O3S/c24-19-11-18(36(33,34)12-15-3-1-2-4-20(15)26)5-6-21(19)35-17-8-14(9-22-29-31-32-30-22)7-16(10-17)23(27,28)13-25/h1-8,10-11H,9,12-13H2,(H,29,30,31,32).
What are the key properties of 5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole?
5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole has a molecular weight of 540.93 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole is sourced from PubChem (CID 69210124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).