1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate

C19H25F2O7S- — CID 58372242

IUPAC1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate
SMILESC=C(C)C(=O)OCC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/C19H26F2O7S/c1-11(2)15(22)27-10-17-5-13-4-14(6-17)8-18(7-13,9-17)16(23)28-12(3)19(20,21)29(24,25)26/h12-14H,1,4-10H2,2-3H3,(H,24,25,26)/p-1
InChIKeyXNCOKBZKPKQKSU-UHFFFAOYSA-M
MW435.47 g/mol
LogP2.76
Rot. Bonds7

About 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate

1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 58372242) has the molecular formula C19H25F2O7S- and a molecular weight of 435.47 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate
PubChem CID58372242
Molecular FormulaC19H25F2O7S-
Molecular Weight435.47 g/mol
Exact Mass435.13
IUPAC Name1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate
SMILESC=C(C)C(=O)OCC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/C19H26F2O7S/c1-11(2)15(22)27-10-17-5-13-4-14(6-17)8-18(7-13,9-17)16(23)28-12(3)19(20,21)29(24,25)26/h12-14H,1,4-10H2,2-3H3,(H,24,25,26)/p-1
InChIKeyXNCOKBZKPKQKSU-UHFFFAOYSA-M
XLogP2.76
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate (CID 58372242) is 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate is C=C(C)C(=O)OCC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.
What is the InChIKey of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate?
The InChIKey is XNCOKBZKPKQKSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26F2O7S/c1-11(2)15(22)27-10-17-5-13-4-14(6-17)8-18(7-13,9-17)16(23)28-12(3)19(20,21)29(24,25)26/h12-14H,1,4-10H2,2-3H3,(H,24,25,26)/p-1.
What are the key properties of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate?
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 435.47 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 58372242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).