2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium

C39H44F2O7S2 — CID 157148370

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium
SMILESCCC1(OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H27O2S.C13H18F2O5S/c1-2-26(19-9-10-20-26)28-25(27)21-15-17-24(18-16-21)29(22-11-5-3-6-12-22)23-13-7-4-8-14-23;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h3-8,11-18H,2,9-10,19-20H2,1H3;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1
InChIKeyAKYWEJDVSGVZQZ-UHFFFAOYSA-M
MW726.90 g/mol
LogP8.55
Rot. Bonds10

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium (PubChem CID 157148370) has the molecular formula C39H44F2O7S2 and a molecular weight of 726.90 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium
PubChem CID157148370
Molecular FormulaC39H44F2O7S2
Molecular Weight726.90 g/mol
Exact Mass726.25
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium
SMILESCCC1(OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H27O2S.C13H18F2O5S/c1-2-26(19-9-10-20-26)28-25(27)21-15-17-24(18-16-21)29(22-11-5-3-6-12-22)23-13-7-4-8-14-23;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h3-8,11-18H,2,9-10,19-20H2,1H3;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1
InChIKeyAKYWEJDVSGVZQZ-UHFFFAOYSA-M
XLogP8.55
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.90
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium (CID 157148370) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium is CCC1(OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCC1.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-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium?
The InChIKey is AKYWEJDVSGVZQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27O2S.C13H18F2O5S/c1-2-26(19-9-10-20-26)28-25(27)21-15-17-24(18-16-21)29(22-11-5-3-6-12-22)23-13-7-4-8-14-23;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h3-8,11-18H,2,9-10,19-20H2,1H3;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium has a molecular weight of 726.90 g/mol, XLogP of 8.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-(1-ethylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium is sourced from PubChem (CID 157148370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).