2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

C19H27F5O7S — CID 134379849

IUPAC2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C1CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)C2CCCCC12)C(C)(F)F
InChIInChI=1S/C19H27F5O7S/c1-10(18(2,20)21)30-16(25)13-7-8-14(12-6-4-3-5-11(12)13)17(26)31-15(19(22,23)24)9-32(27,28)29/h10-15H,3-9H2,1-2H3,(H,27,28,29)
InChIKeyMDOAVVUTIAKKQD-UHFFFAOYSA-N
MW494.48 g/mol
LogP3.77
Rot. Bonds7

About 2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 134379849) has the molecular formula C19H27F5O7S and a molecular weight of 494.48 g/mol. Its IUPAC name is 2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID134379849
Molecular FormulaC19H27F5O7S
Molecular Weight494.48 g/mol
Exact Mass494.14
IUPAC Name2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C1CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)C2CCCCC12)C(C)(F)F
InChIInChI=1S/C19H27F5O7S/c1-10(18(2,20)21)30-16(25)13-7-8-14(12-6-4-3-5-11(12)13)17(26)31-15(19(22,23)24)9-32(27,28)29/h10-15H,3-9H2,1-2H3,(H,27,28,29)
InChIKeyMDOAVVUTIAKKQD-UHFFFAOYSA-N
XLogP3.77
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid with MolForge

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Related Compounds

2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061814
3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid
CID 134383366
3,3-difluorobutan-2-yl cyclohexanecarboxylate
CID 67967114
3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid
CID 158332579
3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 159248267
3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 134237603
3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid
CID 134267080
3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 134379851
2-(1,1,1,3-tetrafluoropropan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 71012816
2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid
CID 162607525
3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 165063206
2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 161495618

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 134379849) is 2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is CC(OC(=O)C1CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)C2CCCCC12)C(C)(F)F.
What is the InChIKey of 2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is MDOAVVUTIAKKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F5O7S/c1-10(18(2,20)21)30-16(25)13-7-8-14(12-6-4-3-5-11(12)13)17(26)31-15(19(22,23)24)9-32(27,28)29/h10-15H,3-9H2,1-2H3,(H,27,28,29).
What are the key properties of 2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 494.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 134379849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).