sodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate

C19H18Cl2FNaO6S — CID 70519302

IUPACsodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate
SMILESO=C([O-])CC(O)CS(=O)(=O)CCc1c(Cl)cc(Cl)cc1OCc1ccc(F)cc1.[Na+]
InChIInChI=1S/C19H19Cl2FO6S.Na/c20-13-7-17(21)16(5-6-29(26,27)11-15(23)9-19(24)25)18(8-13)28-10-12-1-3-14(22)4-2-12;/h1-4,7-8,15,23H,5-6,9-11H2,(H,24,25);/q;+1/p-1
InChIKeyOYJYFNCVWBLXQT-UHFFFAOYSA-M
MW487.31 g/mol
LogP-0.83
Rot. Bonds10

About sodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate

sodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate (PubChem CID 70519302) has the molecular formula C19H18Cl2FNaO6S and a molecular weight of 487.31 g/mol. Its IUPAC name is sodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate.

Molecular Properties

Compound Namesodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate
PubChem CID70519302
Molecular FormulaC19H18Cl2FNaO6S
Molecular Weight487.31 g/mol
Exact Mass486.01
IUPAC Namesodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate
SMILESO=C([O-])CC(O)CS(=O)(=O)CCc1c(Cl)cc(Cl)cc1OCc1ccc(F)cc1.[Na+]
InChIInChI=1S/C19H19Cl2FO6S.Na/c20-13-7-17(21)16(5-6-29(26,27)11-15(23)9-19(24)25)18(8-13)28-10-12-1-3-14(22)4-2-12;/h1-4,7-8,15,23H,5-6,9-11H2,(H,24,25);/q;+1/p-1
InChIKeyOYJYFNCVWBLXQT-UHFFFAOYSA-M
XLogP-0.83
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide
CID 173426832
3-(2,4-dichloro-6-phenylmethoxyphenyl)propanal
CID 14225536
4-chloro-3-[(4-fluorophenyl)methoxy]phenol
CID 155746244
sodium 5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate
CID 23667794
2-[(4-chlorophenyl)methoxy]-5-fluorobenzenesulfonamide
CID 62105360
3-chloro-4-[(4-fluorophenyl)methoxy]benzamide
CID 91681954
1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol
CID 2725853
(2S)-1-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)sulfonylpropan-2-ol
CID 1485361
(2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol
CID 6977008
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate
CID 141013409
2-(bromomethyl)-1,5-dichloro-3-phenylmethoxybenzene
CID 14225535

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate?
The IUPAC name of sodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate (CID 70519302) is sodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate.
What is the SMILES notation for sodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate?
The canonical SMILES for sodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate is O=C([O-])CC(O)CS(=O)(=O)CCc1c(Cl)cc(Cl)cc1OCc1ccc(F)cc1.[Na+].
What is the InChIKey of sodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate?
The InChIKey is OYJYFNCVWBLXQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19Cl2FO6S.Na/c20-13-7-17(21)16(5-6-29(26,27)11-15(23)9-19(24)25)18(8-13)28-10-12-1-3-14(22)4-2-12;/h1-4,7-8,15,23H,5-6,9-11H2,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate?
sodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate has a molecular weight of 487.31 g/mol, XLogP of -0.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate is sourced from PubChem (CID 70519302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).