CID 158332809

C19H28F4Na2O18S4 — CID 158332809

IUPAC—
SMILESCO.O=C(F)OC1C2CC3C1OS(=O)(=O)C3C2.O=C(O)CF.O=S(=O)([O-])CF.O=S(=O)([O-])F.O=S1(=O)OC2C(O)C3CC2C1C3.[Na+].[Na+]
InChIInChI=1S/C8H9FO5S.C7H10O4S.C2H3FO2.CH3FO3S.CH4O.FHO3S.2Na/c9-8(10)13-6-3-1-4-5(2-3)15(11,12)14-7(4)6;8-6-3-1-4-5(2-3)12(9,10)11-7(4)6;3-1-2(4)5;2-1-6(3,4)5;1-2;1-5(2,3)4;;/h3-7H,1-2H2;3-8H,1-2H2;1H2,(H,4,5);1H2,(H,3,4,5);2H,1H3;(H,2,3,4);;/q;;;;;;2*+1/p-2
InChIKeyTUYUKCSWNARCLZ-UHFFFAOYSA-L
MW794.65 g/mol
LogP-7.39
Rot. Bonds3

About CID 158332809

CID 158332809 (PubChem CID 158332809) has the molecular formula C19H28F4Na2O18S4 and a molecular weight of 794.65 g/mol.

Molecular Properties

Compound NameCID 158332809
PubChem CID158332809
Molecular FormulaC19H28F4Na2O18S4
Molecular Weight794.65 g/mol
Exact Mass793.99
IUPAC Name—
SMILESCO.O=C(F)OC1C2CC3C1OS(=O)(=O)C3C2.O=C(O)CF.O=S(=O)([O-])CF.O=S(=O)([O-])F.O=S1(=O)OC2C(O)C3CC2C1C3.[Na+].[Na+]
InChIInChI=1S/C8H9FO5S.C7H10O4S.C2H3FO2.CH3FO3S.CH4O.FHO3S.2Na/c9-8(10)13-6-3-1-4-5(2-3)15(11,12)14-7(4)6;8-6-3-1-4-5(2-3)12(9,10)11-7(4)6;3-1-2(4)5;2-1-6(3,4)5;1-2;1-5(2,3)4;;/h3-7H,1-2H2;3-8H,1-2H2;1H2,(H,4,5);1H2,(H,3,4,5);2H,1H3;(H,2,3,4);;/q;;;;;;2*+1/p-2
InChIKeyTUYUKCSWNARCLZ-UHFFFAOYSA-L
XLogP-7.39
TPSA305.20 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.65
LogP ≤ 5-7.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid
CID 161499516
2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid
CID 159607376
(2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 58520277
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate
CID 126664112
[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate
CID 121460789
4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid
CID 118039474
4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylidenebutanedioate
CID 89114045
2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid
CID 118213392
2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate
CID 164747420
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate
CID 58264917
4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate
CID 89114082
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate
CID 58264880

Frequently Asked Questions

What is the IUPAC name of CID 158332809?
The IUPAC name of CID 158332809 (CID 158332809) is not available.
What is the SMILES notation for CID 158332809?
The canonical SMILES for CID 158332809 is CO.O=C(F)OC1C2CC3C1OS(=O)(=O)C3C2.O=C(O)CF.O=S(=O)([O-])CF.O=S(=O)([O-])F.O=S1(=O)OC2C(O)C3CC2C1C3.[Na+].[Na+].
What is the InChIKey of CID 158332809?
The InChIKey is TUYUKCSWNARCLZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H9FO5S.C7H10O4S.C2H3FO2.CH3FO3S.CH4O.FHO3S.2Na/c9-8(10)13-6-3-1-4-5(2-3)15(11,12)14-7(4)6;8-6-3-1-4-5(2-3)12(9,10)11-7(4)6;3-1-2(4)5;2-1-6(3,4)5;1-2;1-5(2,3)4;;/h3-7H,1-2H2;3-8H,1-2H2;1H2,(H,4,5);1H2,(H,3,4,5);2H,1H3;(H,2,3,4);;/q;;;;;;2*+1/p-2.
What are the key properties of CID 158332809?
CID 158332809 has a molecular weight of 794.65 g/mol, XLogP of -7.39, 3 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158332809 is sourced from PubChem (CID 158332809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).