methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate

C17H17F5O6S2 — CID 89225954

IUPACmethyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(Oc2ccc(CO)c(S(F)(F)(F)(F)F)c2)cc1C
InChIInChI=1S/C17H17F5O6S2/c1-10-6-14(15(29(3,25)26)8-13(10)17(24)27-2)28-12-5-4-11(9-23)16(7-12)30(18,19,20,21)22/h4-8,23H,9H2,1-3H3
InChIKeyQEHHZLRPNHIJKG-UHFFFAOYSA-N
MW476.44 g/mol
LogP5.13
Rot. Bonds6

About methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate

methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate (PubChem CID 89225954) has the molecular formula C17H17F5O6S2 and a molecular weight of 476.44 g/mol. Its IUPAC name is methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate
PubChem CID89225954
Molecular FormulaC17H17F5O6S2
Molecular Weight476.44 g/mol
Exact Mass476.04
IUPAC Namemethyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(Oc2ccc(CO)c(S(F)(F)(F)(F)F)c2)cc1C
InChIInChI=1S/C17H17F5O6S2/c1-10-6-14(15(29(3,25)26)8-13(10)17(24)27-2)28-12-5-4-11(9-23)16(7-12)30(18,19,20,21)22/h4-8,23H,9H2,1-3H3
InChIKeyQEHHZLRPNHIJKG-UHFFFAOYSA-N
XLogP5.13
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate with MolForge

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Related Compounds

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide
CID 11584810
methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate
CID 21463697
methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate
CID 15521418
4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid
CID 21463773
methyl 4-(5-methyl-2-methylsulfonylphenoxy)-2-(pentafluoro-λ6-sulfanyl)benzenesulfinate
CID 141135700
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463733
2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid
CID 21463738
methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate
CID 67182748
2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid
CID 21463749
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate
CID 88743486

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate (CID 89225954) is methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate is COC(=O)c1cc(S(C)(=O)=O)c(Oc2ccc(CO)c(S(F)(F)(F)(F)F)c2)cc1C.
What is the InChIKey of methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate?
The InChIKey is QEHHZLRPNHIJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5O6S2/c1-10-6-14(15(29(3,25)26)8-13(10)17(24)27-2)28-12-5-4-11(9-23)16(7-12)30(18,19,20,21)22/h4-8,23H,9H2,1-3H3.
What are the key properties of methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate?
methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate has a molecular weight of 476.44 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 89225954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).