[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate

C28H26F6O7S — CID 141255269

IUPAC[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)COS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C28H26F6O7S/c1-4-5-18-14-19(26(36,27(29,30)31)28(32,33)34)8-13-24(18)41-20-9-12-22(25(15-20)39-3)23(35)16-40-42(37,38)21-10-6-17(2)7-11-21/h6-15,36H,4-5,16H2,1-3H3
InChIKeyYEIDSNDMWSYRRO-UHFFFAOYSA-N
MW620.56 g/mol
LogP6.65
Rot. Bonds11

About [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate

[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate (PubChem CID 141255269) has the molecular formula C28H26F6O7S and a molecular weight of 620.56 g/mol. Its IUPAC name is [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate
PubChem CID141255269
Molecular FormulaC28H26F6O7S
Molecular Weight620.56 g/mol
Exact Mass620.13
IUPAC Name[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)COS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C28H26F6O7S/c1-4-5-18-14-19(26(36,27(29,30)31)28(32,33)34)8-13-24(18)41-20-9-12-22(25(15-20)39-3)23(35)16-40-42(37,38)21-10-6-17(2)7-11-21/h6-15,36H,4-5,16H2,1-3H3
InChIKeyYEIDSNDMWSYRRO-UHFFFAOYSA-N
XLogP6.65
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 141255264
3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione
CID 87198339
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
(5S)-3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(5-propan-2-yloxy-2-pyridinyl)imidazolidine-2,4-dione
CID 59200978
N-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 26539867
[3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate
CID 85346417
3-[1-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]ethyl]-5-(6-methoxy-3-pyridinyl)-5-methylimidazolidine-2,4-dione
CID 59200989
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 55459847
[4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane
CID 91572079
2-(3,4-dimethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118535888
2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid
CID 130396430
1-[4-(4-methoxyphenyl)sulfonylphenoxy]-4-[2-[4-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylbenzene
CID 59409169

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate (CID 141255269) is [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)COS(=O)(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate?
The InChIKey is YEIDSNDMWSYRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6O7S/c1-4-5-18-14-19(26(36,27(29,30)31)28(32,33)34)8-13-24(18)41-20-9-12-22(25(15-20)39-3)23(35)16-40-42(37,38)21-10-6-17(2)7-11-21/h6-15,36H,4-5,16H2,1-3H3.
What are the key properties of [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate?
[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate has a molecular weight of 620.56 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 141255269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).