1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate

C11H17F2O3S- — CID 59660390

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C1CCCC2CCCCC21
InChIInChI=1S/C11H18F2O3S/c12-11(13,17(14,15)16)10-7-3-5-8-4-1-2-6-9(8)10/h8-10H,1-7H2,(H,14,15,16)/p-1
InChIKeyTZPABSSKJAGZBI-UHFFFAOYSA-M
MW267.32 g/mol
LogP2.73
Rot. Bonds2

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate (PubChem CID 59660390) has the molecular formula C11H17F2O3S- and a molecular weight of 267.32 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate
PubChem CID59660390
Molecular FormulaC11H17F2O3S-
Molecular Weight267.32 g/mol
Exact Mass267.09
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C1CCCC2CCCCC21
InChIInChI=1S/C11H18F2O3S/c12-11(13,17(14,15)16)10-7-3-5-8-4-1-2-6-9(8)10/h8-10H,1-7H2,(H,14,15,16)/p-1
InChIKeyTZPABSSKJAGZBI-UHFFFAOYSA-M
XLogP2.73
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate (CID 59660390) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate is O=S(=O)([O-])C(F)(F)C1CCCC2CCCCC21.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate?
The InChIKey is TZPABSSKJAGZBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18F2O3S/c12-11(13,17(14,15)16)10-7-3-5-8-4-1-2-6-9(8)10/h8-10H,1-7H2,(H,14,15,16)/p-1.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate has a molecular weight of 267.32 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate is sourced from PubChem (CID 59660390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).