2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium

C31H31F2O7S2+ — CID 160744196

IUPAC2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium
SMILESCOCc1cc(C)cc(COC)c1OC(=O)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H16F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-4-9(6-20-2)11(10(5-8)7-21-3)22-12(16)13(14,15)23(17,18)19/h1-15H;4-5H,6-7H2,1-3H3,(H,17,18,19)/q+1;
InChIKeyRVZDCLUUKKAWKI-UHFFFAOYSA-N
MW617.71 g/mol
LogP6.46
Rot. Bonds10

About 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium

2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium (PubChem CID 160744196) has the molecular formula C31H31F2O7S2+ and a molecular weight of 617.71 g/mol. Its IUPAC name is 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium.

Molecular Properties

Compound Name2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium
PubChem CID160744196
Molecular FormulaC31H31F2O7S2+
Molecular Weight617.71 g/mol
Exact Mass617.15
IUPAC Name2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium
SMILESCOCc1cc(C)cc(COC)c1OC(=O)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H16F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-4-9(6-20-2)11(10(5-8)7-21-3)22-12(16)13(14,15)23(17,18)19/h1-15H;4-5H,6-7H2,1-3H3,(H,17,18,19)/q+1;
InChIKeyRVZDCLUUKKAWKI-UHFFFAOYSA-N
XLogP6.46
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 162423171
(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid
CID 157480954
methyl 2,2-difluoropropanoate;triphenylsulfanium
CID 161483852
1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid
CID 168852817
[2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate
CID 102621545
1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid
CID 159370302
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium
CID 157187829
1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 159160631
2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87412420
2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 140653925
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
(4-tert-butylphenyl)-[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
CID 158055918

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium?
The IUPAC name of 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium (CID 160744196) is 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium.
What is the SMILES notation for 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium?
The canonical SMILES for 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium is COCc1cc(C)cc(COC)c1OC(=O)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium?
The InChIKey is RVZDCLUUKKAWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C13H16F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-4-9(6-20-2)11(10(5-8)7-21-3)22-12(16)13(14,15)23(17,18)19/h1-15H;4-5H,6-7H2,1-3H3,(H,17,18,19)/q+1;.
What are the key properties of 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium?
2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium has a molecular weight of 617.71 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium is sourced from PubChem (CID 160744196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).