3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid

C14H21F3O7S — CID 165063206

IUPAC3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CCC(COCC2CO2)CC1
InChIInChI=1S/C14H21F3O7S/c15-14(16,17)12(8-25(19,20)21)24-13(18)10-3-1-9(2-4-10)5-22-6-11-7-23-11/h9-12H,1-8H2,(H,19,20,21)
InChIKeyHYEXZYVHXHYTCH-UHFFFAOYSA-N
MW390.38 g/mol
LogP1.57
Rot. Bonds8

About 3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid (PubChem CID 165063206) has the molecular formula C14H21F3O7S and a molecular weight of 390.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
PubChem CID165063206
Molecular FormulaC14H21F3O7S
Molecular Weight390.38 g/mol
Exact Mass390.10
IUPAC Name3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CCC(COCC2CO2)CC1
InChIInChI=1S/C14H21F3O7S/c15-14(16,17)12(8-25(19,20)21)24-13(18)10-3-1-9(2-4-10)5-22-6-11-7-23-11/h9-12H,1-8H2,(H,19,20,21)
InChIKeyHYEXZYVHXHYTCH-UHFFFAOYSA-N
XLogP1.57
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid
CID 134383366
3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 134237603
3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 159248267
(2R)-2-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxymethyl]oxirane
CID 88922210
CID 157279900
CID 157279900
2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid
CID 162607525
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
1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid
CID 164777532
1-(cyclopropylmethoxy)-3-(oxiran-2-ylmethoxy)propan-2-ol
CID 58856737
2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061814
3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid
CID 158332579
2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 158223405

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid (CID 165063206) is 3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CCC(COCC2CO2)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The InChIKey is HYEXZYVHXHYTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O7S/c15-14(16,17)12(8-25(19,20)21)24-13(18)10-3-1-9(2-4-10)5-22-6-11-7-23-11/h9-12H,1-8H2,(H,19,20,21).
What are the key properties of 3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid has a molecular weight of 390.38 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 165063206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).