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

C17H26F2O7S — CID 163658424

IUPAC2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C1C(C2(O)CCCC2)C1C1(O)CCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H26F2O7S/c1-10(17(18,19)27(23,24)25)26-14(20)11-12(15(21)6-2-3-7-15)13(11)16(22)8-4-5-9-16/h10-13,21-22H,2-9H2,1H3,(H,23,24,25)
InChIKeyPRYMXRMGBSAUGG-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.87
Rot. Bonds6

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

2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 163658424) has the molecular formula C17H26F2O7S and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID163658424
Molecular FormulaC17H26F2O7S
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C1C(C2(O)CCCC2)C1C1(O)CCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H26F2O7S/c1-10(17(18,19)27(23,24)25)26-14(20)11-12(15(21)6-2-3-7-15)13(11)16(22)8-4-5-9-16/h10-13,21-22H,2-9H2,1H3,(H,23,24,25)
InChIKeyPRYMXRMGBSAUGG-UHFFFAOYSA-N
XLogP1.87
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.87
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-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163687896
2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163492546
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 164947467
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-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 165039043
2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 88529207
4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 162504154
2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 165088501
1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid
CID 129070341
2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 146557967
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(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 163658424) is 2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)C1C(C2(O)CCCC2)C1C1(O)CCCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is PRYMXRMGBSAUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2O7S/c1-10(17(18,19)27(23,24)25)26-14(20)11-12(15(21)6-2-3-7-15)13(11)16(22)8-4-5-9-16/h10-13,21-22H,2-9H2,1H3,(H,23,24,25).
What are the key properties of 2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 412.45 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 163658424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).