2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid

C15H26F2O7S — CID 166895701

IUPAC2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
SMILESCCC(O)(CC)CC1CCC(C(=O)OC(O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C15H26F2O7S/c1-3-14(20,4-2)9-10-5-7-11(8-6-10)12(18)24-13(19)15(16,17)25(21,22)23/h10-11,13,19-20H,3-9H2,1-2H3,(H,21,22,23)
InChIKeyNTOULEPCERYJGY-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.08
Rot. Bonds8

About 2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid

2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid (PubChem CID 166895701) has the molecular formula C15H26F2O7S and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
PubChem CID166895701
Molecular FormulaC15H26F2O7S
Molecular Weight388.43 g/mol
Exact Mass388.14
IUPAC Name2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
SMILESCCC(O)(CC)CC1CCC(C(=O)OC(O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C15H26F2O7S/c1-3-14(20,4-2)9-10-5-7-11(8-6-10)12(18)24-13(19)15(16,17)25(21,22)23/h10-11,13,19-20H,3-9H2,1-2H3,(H,21,22,23)
InChIKeyNTOULEPCERYJGY-UHFFFAOYSA-N
XLogP2.08
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid
CID 177070547
3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 134379926
2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 146922093
2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
CID 166895908
3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 122695531
4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 166895869
butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate
CID 89114370
2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163492546
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
propan-2-yl 4-butylcyclohexane-1-carboxylate
CID 60643355
3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid
CID 134383366

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
The IUPAC name of 2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid (CID 166895701) is 2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid.
What is the SMILES notation for 2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
The canonical SMILES for 2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid is CCC(O)(CC)CC1CCC(C(=O)OC(O)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
The InChIKey is NTOULEPCERYJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2O7S/c1-3-14(20,4-2)9-10-5-7-11(8-6-10)12(18)24-13(19)15(16,17)25(21,22)23/h10-11,13,19-20H,3-9H2,1-2H3,(H,21,22,23).
What are the key properties of 2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid has a molecular weight of 388.43 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid is sourced from PubChem (CID 166895701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).