4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate

C30H33F2O10S- — CID 123327853

IUPAC4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC(C)(C)C(=O)Oc1ccc2cc(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])ccc2c1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C20H20F2O9S.C10H14O/c1-4-19(2,3)17(24)31-15-8-6-12-9-14(7-5-13(12)10-15)30-16(23)11-29-18(25)20(21,22)32(26,27)28;1-3-8(2)9-4-6-10(11)7-5-9/h5-10H,4,11H2,1-3H3,(H,26,27,28);4-8,11H,3H2,1-2H3/p-1
InChIKeyAODMHKYPZMGVOG-UHFFFAOYSA-M
MW623.65 g/mol
LogP5.67
Rot. Bonds10

About 4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate

4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 123327853) has the molecular formula C30H33F2O10S- and a molecular weight of 623.65 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID123327853
Molecular FormulaC30H33F2O10S-
Molecular Weight623.65 g/mol
Exact Mass623.18
IUPAC Name4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC(C)(C)C(=O)Oc1ccc2cc(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])ccc2c1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C20H20F2O9S.C10H14O/c1-4-19(2,3)17(24)31-15-8-6-12-9-14(7-5-13(12)10-15)30-16(23)11-29-18(25)20(21,22)32(26,27)28;1-3-8(2)9-4-6-10(11)7-5-9/h5-10H,4,11H2,1-3H3,(H,26,27,28);4-8,11H,3H2,1-2H3/p-1
InChIKeyAODMHKYPZMGVOG-UHFFFAOYSA-M
XLogP5.67
TPSA156.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.65
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 58364046
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
4-butan-2-ylphenol;6-(2,2-dimethylbutanoyloxy)naphthalene-2-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 160517155
1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate
CID 140670191
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
(4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate
CID 158786639
butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate
CID 158585618
4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate
CID 165021361
2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58363960
5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 158404043
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate (CID 123327853) is 4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate is CCC(C)(C)C(=O)Oc1ccc2cc(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])ccc2c1.CCC(C)c1ccc(O)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is AODMHKYPZMGVOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20F2O9S.C10H14O/c1-4-19(2,3)17(24)31-15-8-6-12-9-14(7-5-13(12)10-15)30-16(23)11-29-18(25)20(21,22)32(26,27)28;1-3-8(2)9-4-6-10(11)7-5-9/h5-10H,4,11H2,1-3H3,(H,26,27,28);4-8,11H,3H2,1-2H3/p-1.
What are the key properties of 4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate?
4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 623.65 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 123327853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).