2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

C17H30F2O7S — CID 163492546

IUPAC2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCCC(O)(CC)C1C(C(=O)OC(C)C(F)(F)S(=O)(=O)O)C1C(O)(CC)CC
InChIInChI=1S/C17H30F2O7S/c1-6-15(21,7-2)12-11(13(12)16(22,8-3)9-4)14(20)26-10(5)17(18,19)27(23,24)25/h10-13,21-22H,6-9H2,1-5H3,(H,23,24,25)
InChIKeyCWBPPXGNBRWYQC-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.36
Rot. Bonds10

About 2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 163492546) has the molecular formula C17H30F2O7S and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID163492546
Molecular FormulaC17H30F2O7S
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCCC(O)(CC)C1C(C(=O)OC(C)C(F)(F)S(=O)(=O)O)C1C(O)(CC)CC
InChIInChI=1S/C17H30F2O7S/c1-6-15(21,7-2)12-11(13(12)16(22,8-3)9-4)14(20)26-10(5)17(18,19)27(23,24)25/h10-13,21-22H,6-9H2,1-5H3,(H,23,24,25)
InChIKeyCWBPPXGNBRWYQC-UHFFFAOYSA-N
XLogP2.36
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163658424
1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 165034443
1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 164947467
4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 166895714
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
CID 129070755
1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
CID 163536689
1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid
CID 129070341
2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 88529207
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
CID 166895888
1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid
CID 89106008

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 163492546) is 2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is CCC(O)(CC)C1C(C(=O)OC(C)C(F)(F)S(=O)(=O)O)C1C(O)(CC)CC.
What is the InChIKey of 2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is CWBPPXGNBRWYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F2O7S/c1-6-15(21,7-2)12-11(13(12)16(22,8-3)9-4)14(20)26-10(5)17(18,19)27(23,24)25/h10-13,21-22H,6-9H2,1-5H3,(H,23,24,25).
What are the key properties of 2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 416.48 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 163492546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).