[6-[benzenesulfonyl(difluoro)methyl]-3,7-dimethyloctyl] 4-methylbenzoate

C25H32F2O4S — CID 163297698

IUPAC[6-[benzenesulfonyl(difluoro)methyl]-3,7-dimethyloctyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCC(C)CCC(C(C)C)C(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H32F2O4S/c1-18(2)23(25(26,27)32(29,30)22-8-6-5-7-9-22)15-12-20(4)16-17-31-24(28)21-13-10-19(3)11-14-21/h5-11,13-14,18,20,23H,12,15-17H2,1-4H3
InChIKeyNDOIYAXUUFJGLJ-UHFFFAOYSA-N
MW466.59 g/mol
LogP6.30
Rot. Bonds11

About [6-[benzenesulfonyl(difluoro)methyl]-3,7-dimethyloctyl] 4-methylbenzoate

[6-[benzenesulfonyl(difluoro)methyl]-3,7-dimethyloctyl] 4-methylbenzoate (PubChem CID 163297698) has the molecular formula C25H32F2O4S and a molecular weight of 466.59 g/mol. Its IUPAC name is [6-[benzenesulfonyl(difluoro)methyl]-3,7-dimethyloctyl] 4-methylbenzoate.

Molecular Properties

Compound Name[6-[benzenesulfonyl(difluoro)methyl]-3,7-dimethyloctyl] 4-methylbenzoate
PubChem CID163297698
Molecular FormulaC25H32F2O4S
Molecular Weight466.59 g/mol
Exact Mass466.20
IUPAC Name[6-[benzenesulfonyl(difluoro)methyl]-3,7-dimethyloctyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCC(C)CCC(C(C)C)C(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H32F2O4S/c1-18(2)23(25(26,27)32(29,30)22-8-6-5-7-9-22)15-12-20(4)16-17-31-24(28)21-13-10-19(3)11-14-21/h5-11,13-14,18,20,23H,12,15-17H2,1-4H3
InChIKeyNDOIYAXUUFJGLJ-UHFFFAOYSA-N
XLogP6.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Diarylprop-2-yn-1-one, 13p
CID 11559217
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
4-[4-Hydroxy-5-[(2-isopropylphenyl)thio]-6-oxo-6H-pyran-2-yl]benzoic acid ethyl ester
CID 54731822
US9771320, Example 42
CID 118212565
US9771320, Example 72
CID 118220697
US9771320, Example 70
CID 118220708
US9771320, Example 90
CID 118220822
US9771320, Example 99
CID 122677024

Frequently Asked Questions

What is the IUPAC name of [6-[benzenesulfonyl(difluoro)methyl]-3,7-dimethyloctyl] 4-methylbenzoate?
The IUPAC name of [6-[benzenesulfonyl(difluoro)methyl]-3,7-dimethyloctyl] 4-methylbenzoate (CID 163297698) is [6-[benzenesulfonyl(difluoro)methyl]-3,7-dimethyloctyl] 4-methylbenzoate.
What is the SMILES notation for [6-[benzenesulfonyl(difluoro)methyl]-3,7-dimethyloctyl] 4-methylbenzoate?
The canonical SMILES for [6-[benzenesulfonyl(difluoro)methyl]-3,7-dimethyloctyl] 4-methylbenzoate is Cc1ccc(C(=O)OCCC(C)CCC(C(C)C)C(F)(F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [6-[benzenesulfonyl(difluoro)methyl]-3,7-dimethyloctyl] 4-methylbenzoate?
The InChIKey is NDOIYAXUUFJGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2O4S/c1-18(2)23(25(26,27)32(29,30)22-8-6-5-7-9-22)15-12-20(4)16-17-31-24(28)21-13-10-19(3)11-14-21/h5-11,13-14,18,20,23H,12,15-17H2,1-4H3.
What are the key properties of [6-[benzenesulfonyl(difluoro)methyl]-3,7-dimethyloctyl] 4-methylbenzoate?
[6-[benzenesulfonyl(difluoro)methyl]-3,7-dimethyloctyl] 4-methylbenzoate has a molecular weight of 466.59 g/mol, XLogP of 6.30, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[benzenesulfonyl(difluoro)methyl]-3,7-dimethyloctyl] 4-methylbenzoate is sourced from PubChem (CID 163297698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).