[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate

C17H21F2NO7S — CID 91242505

IUPAC[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
SMILESO=C(OCC(F)(F)S(=O)(=O)On1c(O)ccc1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21F2NO7S/c18-17(19,28(24,25)27-20-13(21)1-2-14(20)22)9-26-15(23)16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,10-12,21-22H,3-9H2
InChIKeyWLTDPBBRKGPBSN-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.01
Rot. Bonds6

About [2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate

[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate (PubChem CID 91242505) has the molecular formula C17H21F2NO7S and a molecular weight of 421.42 g/mol. Its IUPAC name is [2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
PubChem CID91242505
Molecular FormulaC17H21F2NO7S
Molecular Weight421.42 g/mol
Exact Mass421.10
IUPAC Name[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
SMILESO=C(OCC(F)(F)S(=O)(=O)On1c(O)ccc1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21F2NO7S/c18-17(19,28(24,25)27-20-13(21)1-2-14(20)22)9-26-15(23)16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,10-12,21-22H,3-9H2
InChIKeyWLTDPBBRKGPBSN-UHFFFAOYSA-N
XLogP2.01
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate (CID 91242505) is [2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate is O=C(OCC(F)(F)S(=O)(=O)On1c(O)ccc1O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate?
The InChIKey is WLTDPBBRKGPBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO7S/c18-17(19,28(24,25)27-20-13(21)1-2-14(20)22)9-26-15(23)16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,10-12,21-22H,3-9H2.
What are the key properties of [2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate?
[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate has a molecular weight of 421.42 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate is sourced from PubChem (CID 91242505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).