Methyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate

C16H22F2O5S — CID 140308988

IUPACmethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate
SMILESCC1=CC=C(C=C1)S(=O)(=O)OCCCCCCC(C(=O)OC)(F)F
InChIInChI=1S/C16H22F2O5S/c1-13-7-9-14(10-8-13)24(20,21)23-12-6-4-3-5-11-16(17,18)15(19)22-2/h7-10H,3-6,11-12H2,1-2H3
InChIKeyOHUSOZAKVYYHJR-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.10
Rot. Bonds11

About Methyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate

Methyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate (PubChem CID 140308988) has the molecular formula C16H22F2O5S and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate.

Molecular Properties

Compound NameMethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate
PubChem CID140308988
Molecular FormulaC16H22F2O5S
Molecular Weight364.40 g/mol
Exact Mass364.12
IUPAC Namemethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate
SMILESCC1=CC=C(C=C1)S(=O)(=O)OCCCCCCC(C(=O)OC)(F)F
InChIInChI=1S/C16H22F2O5S/c1-13-7-9-14(10-8-13)24(20,21)23-12-6-4-3-5-11-16(17,18)15(19)22-2/h7-10H,3-6,11-12H2,1-2H3
InChIKeyOHUSOZAKVYYHJR-UHFFFAOYSA-N
XLogP4.10
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity479

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate
CID 16122582
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-nonanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10841917
2-Propyl-pentanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 11782389
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 4-methylbenzene-1-sulfonate
CID 12033153
3-[4-(Chlorosulfonyl)phenyl]propanoic acid
CID 2757915
Methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
CID 23158517
3-(4-Sulfophenyl)butyrate
CID 46173017
8-(4-Sulfophenyl)nonanoic acid
CID 102066155
C11-Sulfophenyl alkyl carboxylic acid
CID 101056938
8-(4-Sulfophenyl)octanoic acid
CID 53987276
10-(4-Sulfophenyl)decanoic acid
CID 100942782

Frequently Asked Questions

What is the IUPAC name of Methyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate?
The IUPAC name of Methyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate (CID 140308988) is methyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate.
What is the SMILES notation for Methyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate?
The canonical SMILES for Methyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate is CC1=CC=C(C=C1)S(=O)(=O)OCCCCCCC(C(=O)OC)(F)F.
What is the InChIKey of Methyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate?
The InChIKey is OHUSOZAKVYYHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O5S/c1-13-7-9-14(10-8-13)24(20,21)23-12-6-4-3-5-11-16(17,18)15(19)22-2/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of Methyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate?
Methyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate has a molecular weight of 364.40 g/mol, XLogP of 4.10, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate is sourced from PubChem (CID 140308988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).