methyl 12-(benzenesulfonyl)-12,12-difluorododecanoate

C19H28F2O4S — CID 163297683

IUPACmethyl 12-(benzenesulfonyl)-12,12-difluorododecanoate
SMILESCOC(=O)CCCCCCCCCCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28F2O4S/c1-25-18(22)15-11-6-4-2-3-5-7-12-16-19(20,21)26(23,24)17-13-9-8-10-14-17/h8-10,13-14H,2-7,11-12,15-16H2,1H3
InChIKeyVOKPCNXCOBCBCI-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.13
Rot. Bonds13

About methyl 12-(benzenesulfonyl)-12,12-difluorododecanoate

methyl 12-(benzenesulfonyl)-12,12-difluorododecanoate (PubChem CID 163297683) has the molecular formula C19H28F2O4S and a molecular weight of 390.49 g/mol. Its IUPAC name is methyl 12-(benzenesulfonyl)-12,12-difluorododecanoate.

Molecular Properties

Compound Namemethyl 12-(benzenesulfonyl)-12,12-difluorododecanoate
PubChem CID163297683
Molecular FormulaC19H28F2O4S
Molecular Weight390.49 g/mol
Exact Mass390.17
IUPAC Namemethyl 12-(benzenesulfonyl)-12,12-difluorododecanoate
SMILESCOC(=O)CCCCCCCCCCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28F2O4S/c1-25-18(22)15-11-6-4-2-3-5-7-12-16-19(20,21)26(23,24)17-13-9-8-10-14-17/h8-10,13-14H,2-7,11-12,15-16H2,1H3
InChIKeyVOKPCNXCOBCBCI-UHFFFAOYSA-N
XLogP5.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Benzenesulfonyl-2-methyl-octanoic acid
CID 281290
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
3-(Benzenesulfonyl)-1,1,1-trifluorodecan-2-one
CID 12159891
Benzenesulfonyl-difluoro-acetic acid methyl ester
CID 17999084
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 4,4-difluoro-2-methyl-4-(phenylsulfonyl)butanoate
CID 163297679
5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687
6,6-Difluoro-6-(phenylsulfonyl)hexyl acetate
CID 163297744
Diethyl 2-(4,4-difluoro-4-(phenylsulfonyl)butyl)malonate
CID 163297756
Methyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1-carboxylate
CID 163297805
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
Methyl 12-(benzenesulfonyl)-12-chlorododecanoate
CID 15647919

Frequently Asked Questions

What is the IUPAC name of methyl 12-(benzenesulfonyl)-12,12-difluorododecanoate?
The IUPAC name of methyl 12-(benzenesulfonyl)-12,12-difluorododecanoate (CID 163297683) is methyl 12-(benzenesulfonyl)-12,12-difluorododecanoate.
What is the SMILES notation for methyl 12-(benzenesulfonyl)-12,12-difluorododecanoate?
The canonical SMILES for methyl 12-(benzenesulfonyl)-12,12-difluorododecanoate is COC(=O)CCCCCCCCCCC(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 12-(benzenesulfonyl)-12,12-difluorododecanoate?
The InChIKey is VOKPCNXCOBCBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2O4S/c1-25-18(22)15-11-6-4-2-3-5-7-12-16-19(20,21)26(23,24)17-13-9-8-10-14-17/h8-10,13-14H,2-7,11-12,15-16H2,1H3.
What are the key properties of methyl 12-(benzenesulfonyl)-12,12-difluorododecanoate?
methyl 12-(benzenesulfonyl)-12,12-difluorododecanoate has a molecular weight of 390.49 g/mol, XLogP of 5.13, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-(benzenesulfonyl)-12,12-difluorododecanoate is sourced from PubChem (CID 163297683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).