sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid

C15H23F3O6S2 — CID 175782295

IUPACsulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid
SMILESO=C(OCCC(F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(O)(C3)C1)C2.S
InChIInChI=1S/C15H21F3O6S.H2S/c16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)8-13;/h9-11,20H,1-8H2,(H,21,22,23);1H2
InChIKeyZNMHGTSJSGHGMA-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.18
Rot. Bonds6

About sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid

sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid (PubChem CID 175782295) has the molecular formula C15H23F3O6S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid.

Molecular Properties

Compound Namesulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid
PubChem CID175782295
Molecular FormulaC15H23F3O6S2
Molecular Weight420.47 g/mol
Exact Mass420.09
IUPAC Namesulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid
SMILESO=C(OCCC(F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(O)(C3)C1)C2.S
InChIInChI=1S/C15H21F3O6S.H2S/c16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)8-13;/h9-11,20H,1-8H2,(H,21,22,23);1H2
InChIKeyZNMHGTSJSGHGMA-UHFFFAOYSA-N
XLogP2.18
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 122692800
1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid
CID 123652796
1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
CID 170545452
[4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate
CID 165388758
sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 86678053
sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
CID 59185153
(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
CID 148762586
(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate
CID 18283851
2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89418738
2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxyadamantane-1-carbonyl)oxy-2-[(7R)-3-hydroxyadamantane-1-carbonyl]oxypropoxy]ethanesulfonic acid
CID 166866682
4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 166895928
1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid
CID 166590295

Frequently Asked Questions

What is the IUPAC name of sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid?
The IUPAC name of sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid (CID 175782295) is sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid.
What is the SMILES notation for sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid?
The canonical SMILES for sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid is O=C(OCCC(F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(O)(C3)C1)C2.S.
What is the InChIKey of sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid?
The InChIKey is ZNMHGTSJSGHGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O6S.H2S/c16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)8-13;/h9-11,20H,1-8H2,(H,21,22,23);1H2.
What are the key properties of sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid?
sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid has a molecular weight of 420.47 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid is sourced from PubChem (CID 175782295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).