4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]benzenesulfinate

C15H9F6O3S- — CID 57304198

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]benzenesulfinate
SMILESO=S([O-])c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H10F6O3S/c16-14(17,18)10-5-9(6-11(7-10)15(19,20)21)8-24-12-1-3-13(4-2-12)25(22)23/h1-7H,8H2,(H,22,23)/p-1
InChIKeySKYZLSNONWELMH-UHFFFAOYSA-M
MW383.29 g/mol
LogP4.54
Rot. Bonds4

About 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]benzenesulfinate

4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]benzenesulfinate (PubChem CID 57304198) has the molecular formula C15H9F6O3S- and a molecular weight of 383.29 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]benzenesulfinate.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]benzenesulfinate
PubChem CID57304198
Molecular FormulaC15H9F6O3S-
Molecular Weight383.29 g/mol
Exact Mass383.02
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]benzenesulfinate
SMILESO=S([O-])c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H10F6O3S/c16-14(17,18)10-5-9(6-11(7-10)15(19,20)21)8-24-12-1-3-13(4-2-12)25(22)23/h1-7H,8H2,(H,22,23)/p-1
InChIKeySKYZLSNONWELMH-UHFFFAOYSA-M
XLogP4.54
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

Sodium p-perfluorous nonenoxybenzene sulfonate
CID 101233334
4-(Benzyloxy)benzene-1-sulfonamide
CID 19374444
4-[(2,3,4,5,6-Pentafluorophenyl)methoxy]benzenesulfonamide
CID 118729473
4-[(4-Fluorophenyl)methoxy]benzenesulfonamide
CID 43342474
4-(2-Phenylethoxy)benzenesulfonamide
CID 43342475
(Trifluoromethyl)(4-((4-((trifluoromethyl)thio)benzyl)oxy)phenyl)sulfane
CID 145991728
1-(Trifluoromethylsulfonyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene
CID 9846486
4-Trifluoromethylthiobenzyl 4-trifluoromethylsulfonylphenyl ether
CID 18185327
4-(Perfluoro(2,2-bis(1-methylethyl)(1-methyl)ethen-1-yloxy))benzenesulfonic acid
CID 22457140
1-(Benzyloxy)-4-(pentafluoro-lambda~6~-sulfanyl)benzene
CID 44603659
1-[(E)-2-(4-methoxyphenyl)sulfonylethenyl]-3-(trifluoromethyl)benzene
CID 72188762
4-(2-Methylphenoxy)benzene-1-sulfonyl chloride
CID 2794712

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]benzenesulfinate?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]benzenesulfinate (CID 57304198) is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]benzenesulfinate.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]benzenesulfinate?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]benzenesulfinate is O=S([O-])c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]benzenesulfinate?
The InChIKey is SKYZLSNONWELMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10F6O3S/c16-14(17,18)10-5-9(6-11(7-10)15(19,20)21)8-24-12-1-3-13(4-2-12)25(22)23/h1-7H,8H2,(H,22,23)/p-1.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]benzenesulfinate?
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]benzenesulfinate has a molecular weight of 383.29 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]benzenesulfinate is sourced from PubChem (CID 57304198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).