1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid

C14H20F2O5S3 — CID 88989660

IUPAC1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid
SMILESCC1(C)C2CCC1(C)C1(SCCS1)C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F2O5S3/c1-11(2)8-4-5-12(11,3)13(22-6-7-23-13)9(8)21-10(17)14(15,16)24(18,19)20/h8-9H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyVQKQELIDGARCIQ-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.01
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid

1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid (PubChem CID 88989660) has the molecular formula C14H20F2O5S3 and a molecular weight of 402.51 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid
PubChem CID88989660
Molecular FormulaC14H20F2O5S3
Molecular Weight402.51 g/mol
Exact Mass402.04
IUPAC Name1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid
SMILESCC1(C)C2CCC1(C)C1(SCCS1)C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F2O5S3/c1-11(2)8-4-5-12(11,3)13(22-6-7-23-13)9(8)21-10(17)14(15,16)24(18,19)20/h8-9H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyVQKQELIDGARCIQ-UHFFFAOYSA-N
XLogP3.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid (CID 88989660) is 1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid is CC1(C)C2CCC1(C)C1(SCCS1)C2OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid?
The InChIKey is VQKQELIDGARCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O5S3/c1-11(2)8-4-5-12(11,3)13(22-6-7-23-13)9(8)21-10(17)14(15,16)24(18,19)20/h8-9H,4-7H2,1-3H3,(H,18,19,20).
What are the key properties of 1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid?
1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid has a molecular weight of 402.51 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid is sourced from PubChem (CID 88989660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).