sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride

C15H13ClFNaO5S2 — CID 67346100

IUPACsodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride
SMILESCS(=O)(=O)c1ccc(Sc2cc(F)ccc2OCC(=O)O)c(Cl)c1.[H-].[Na+]
InChIInChI=1S/C15H12ClFO5S2.Na.H/c1-24(20,21)10-3-5-13(11(16)7-10)23-14-6-9(17)2-4-12(14)22-8-15(18)19;;/h2-7H,8H2,1H3,(H,18,19);;/q;+1;-1
InChIKeyIFJDFJKTMKVQFM-UHFFFAOYSA-N
MW414.84 g/mol
LogP0.61
Rot. Bonds6

About sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride

sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride (PubChem CID 67346100) has the molecular formula C15H13ClFNaO5S2 and a molecular weight of 414.84 g/mol. Its IUPAC name is sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride.

Molecular Properties

Compound Namesodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride
PubChem CID67346100
Molecular FormulaC15H13ClFNaO5S2
Molecular Weight414.84 g/mol
Exact Mass413.98
IUPAC Namesodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride
SMILESCS(=O)(=O)c1ccc(Sc2cc(F)ccc2OCC(=O)O)c(Cl)c1.[H-].[Na+]
InChIInChI=1S/C15H12ClFO5S2.Na.H/c1-24(20,21)10-3-5-13(11(16)7-10)23-14-6-9(17)2-4-12(14)22-8-15(18)19;;/h2-7H,8H2,1H3,(H,18,19);;/q;+1;-1
InChIKeyIFJDFJKTMKVQFM-UHFFFAOYSA-N
XLogP0.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate
CID 91074267
3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol
CID 143006225
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
5-[[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole
CID 59850268
2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid
CID 11773171
2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58516131
2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
CID 56594650
(2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid
CID 58775662
(E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine
CID 42623112
2-(4-fluoro-2-sulfamoylphenoxy)acetic acid
CID 62103698
2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865974
2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline
CID 43448248

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride?
The IUPAC name of sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride (CID 67346100) is sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride.
What is the SMILES notation for sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride?
The canonical SMILES for sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride is CS(=O)(=O)c1ccc(Sc2cc(F)ccc2OCC(=O)O)c(Cl)c1.[H-].[Na+].
What is the InChIKey of sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride?
The InChIKey is IFJDFJKTMKVQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO5S2.Na.H/c1-24(20,21)10-3-5-13(11(16)7-10)23-14-6-9(17)2-4-12(14)22-8-15(18)19;;/h2-7H,8H2,1H3,(H,18,19);;/q;+1;-1.
What are the key properties of sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride?
sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride has a molecular weight of 414.84 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride is sourced from PubChem (CID 67346100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).