2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-λ4-sulfanyl)oxyacetate

C37H44F2O8S2 — CID 87657071

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-λ4-sulfanyl)oxyacetate
SMILESCC(C)(C)OC(=O)COS(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H26O3S.C13H18F2O5S/c1-24(2,3)27-23(25)19-26-28(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h4-18H,19H2,1-3H3;8-10H,1-7H2,(H,17,18,19)
InChIKeyUQBITJMXWXXTGB-UHFFFAOYSA-N
MW718.88 g/mol
LogP8.47
Rot. Bonds10

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-λ4-sulfanyl)oxyacetate

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-λ4-sulfanyl)oxyacetate (PubChem CID 87657071) has the molecular formula C37H44F2O8S2 and a molecular weight of 718.88 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-λ4-sulfanyl)oxyacetate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-λ4-sulfanyl)oxyacetate
PubChem CID87657071
Molecular FormulaC37H44F2O8S2
Molecular Weight718.88 g/mol
Exact Mass718.24
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-λ4-sulfanyl)oxyacetate
SMILESCC(C)(C)OC(=O)COS(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H26O3S.C13H18F2O5S/c1-24(2,3)27-23(25)19-26-28(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h4-18H,19H2,1-3H3;8-10H,1-7H2,(H,17,18,19)
InChIKeyUQBITJMXWXXTGB-UHFFFAOYSA-N
XLogP8.47
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-λ4-sulfanyl)oxyacetate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-λ4-sulfanyl)oxyacetate (CID 87657071) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-λ4-sulfanyl)oxyacetate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-λ4-sulfanyl)oxyacetate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-λ4-sulfanyl)oxyacetate is CC(C)(C)OC(=O)COS(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-λ4-sulfanyl)oxyacetate?
The InChIKey is UQBITJMXWXXTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3S.C13H18F2O5S/c1-24(2,3)27-23(25)19-26-28(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h4-18H,19H2,1-3H3;8-10H,1-7H2,(H,17,18,19).
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-λ4-sulfanyl)oxyacetate?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-λ4-sulfanyl)oxyacetate has a molecular weight of 718.88 g/mol, XLogP of 8.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;tert-butyl 2-(triphenyl-λ4-sulfanyl)oxyacetate is sourced from PubChem (CID 87657071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).