1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate

C7H6F2NO5S- — CID 155610354

IUPAC1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])c1cc[nH]c1
InChIInChI=1S/C7H7F2NO5S/c8-7(9,16(12,13)14)4-15-6(11)5-1-2-10-3-5/h1-3,10H,4H2,(H,12,13,14)/p-1
InChIKeyAYDPWKMUNFFSRK-UHFFFAOYSA-M
MW254.19 g/mol
LogP0.31
Rot. Bonds4

About 1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate

1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate (PubChem CID 155610354) has the molecular formula C7H6F2NO5S- and a molecular weight of 254.19 g/mol. Its IUPAC name is 1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate
PubChem CID155610354
Molecular FormulaC7H6F2NO5S-
Molecular Weight254.19 g/mol
Exact Mass253.99
IUPAC Name1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])c1cc[nH]c1
InChIInChI=1S/C7H7F2NO5S/c8-7(9,16(12,13)14)4-15-6(11)5-1-2-10-3-5/h1-3,10H,4H2,(H,12,13,14)/p-1
InChIKeyAYDPWKMUNFFSRK-UHFFFAOYSA-M
XLogP0.31
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283781
2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 155610362
2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate
CID 59283783
2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070682
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586
2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 154594594
ethane;methyl 1H-pyrrole-3-carboxylate
CID 169144888
2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 153308365
1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate
CID 170527081
1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate
CID 176759067
disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride
CID 159485437
1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129070107

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate (CID 155610354) is 1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc[nH]c1.
What is the InChIKey of 1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate?
The InChIKey is AYDPWKMUNFFSRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7F2NO5S/c8-7(9,16(12,13)14)4-15-6(11)5-1-2-10-3-5/h1-3,10H,4H2,(H,12,13,14)/p-1.
What are the key properties of 1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate?
1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate has a molecular weight of 254.19 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate is sourced from PubChem (CID 155610354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).