1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate

C12H17F4O7S- — CID 140679957

IUPAC1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate
SMILESC=C(COCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OCCO
InChIInChI=1S/C12H18F4O7S/c1-9(10(18)23-7-5-17)8-22-6-3-2-4-11(13,14)12(15,16)24(19,20)21/h17H,1-8H2,(H,19,20,21)/p-1
InChIKeyONWRODCQQKTTMR-UHFFFAOYSA-M
MW381.32 g/mol
LogP1.04
Rot. Bonds12

About 1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate

1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate (PubChem CID 140679957) has the molecular formula C12H17F4O7S- and a molecular weight of 381.32 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate
PubChem CID140679957
Molecular FormulaC12H17F4O7S-
Molecular Weight381.32 g/mol
Exact Mass381.06
IUPAC Name1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate
SMILESC=C(COCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OCCO
InChIInChI=1S/C12H18F4O7S/c1-9(10(18)23-7-5-17)8-22-6-3-2-4-11(13,14)12(15,16)24(19,20)21/h17H,1-8H2,(H,19,20,21)/p-1
InChIKeyONWRODCQQKTTMR-UHFFFAOYSA-M
XLogP1.04
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
CID 123152358
1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate
CID 58037006
1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate
CID 58036986
1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate
CID 140679944
1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid
CID 118231762
6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 140614654
5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140613921
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate
CID 140614621
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate
CID 140613983
6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 140614286
azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate
CID 141492423
lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate
CID 141492633

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate (CID 140679957) is 1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate is C=C(COCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OCCO.
What is the InChIKey of 1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate?
The InChIKey is ONWRODCQQKTTMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18F4O7S/c1-9(10(18)23-7-5-17)8-22-6-3-2-4-11(13,14)12(15,16)24(19,20)21/h17H,1-8H2,(H,19,20,21)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate?
1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate has a molecular weight of 381.32 g/mol, XLogP of 1.04, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate is sourced from PubChem (CID 140679957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).