CID 167638044

C13H13BF2O7S — CID 167638044

IUPAC—
SMILES[B]Cc1ccc(C(=O)OCC(F)(F)S(=O)(=O)O)c(OC(=O)CC)c1
InChIInChI=1S/C13H13BF2O7S/c1-2-11(17)23-10-5-8(6-14)3-4-9(10)12(18)22-7-13(15,16)24(19,20)21/h3-5H,2,6-7H2,1H3,(H,19,20,21)
InChIKeyNDCNJWXLGOPZGM-UHFFFAOYSA-N
MW362.12 g/mol
LogP1.31
Rot. Bonds7

About CID 167638044

CID 167638044 (PubChem CID 167638044) has the molecular formula C13H13BF2O7S and a molecular weight of 362.12 g/mol.

Molecular Properties

Compound NameCID 167638044
PubChem CID167638044
Molecular FormulaC13H13BF2O7S
Molecular Weight362.12 g/mol
Exact Mass362.04
IUPAC Name—
SMILES[B]Cc1ccc(C(=O)OCC(F)(F)S(=O)(=O)O)c(OC(=O)CC)c1
InChIInChI=1S/C13H13BF2O7S/c1-2-11(17)23-10-5-8(6-14)3-4-9(10)12(18)22-7-13(15,16)24(19,20)21/h3-5H,2,6-7H2,1H3,(H,19,20,21)
InChIKeyNDCNJWXLGOPZGM-UHFFFAOYSA-N
XLogP1.31
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.12
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 157139059
CID 157139059
CID 174096042
CID 174096042
2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 170225303
2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 59283776
(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003
CID 160589288
CID 160589288
1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid
CID 176755639
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid
CID 176808014
1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonic acid
CID 59283736
2-[2,4-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 140828227
CID 157414188
CID 157414188

Frequently Asked Questions

What is the IUPAC name of CID 167638044?
The IUPAC name of CID 167638044 (CID 167638044) is not available.
What is the SMILES notation for CID 167638044?
The canonical SMILES for CID 167638044 is [B]Cc1ccc(C(=O)OCC(F)(F)S(=O)(=O)O)c(OC(=O)CC)c1.
What is the InChIKey of CID 167638044?
The InChIKey is NDCNJWXLGOPZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BF2O7S/c1-2-11(17)23-10-5-8(6-14)3-4-9(10)12(18)22-7-13(15,16)24(19,20)21/h3-5H,2,6-7H2,1H3,(H,19,20,21).
What are the key properties of CID 167638044?
CID 167638044 has a molecular weight of 362.12 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167638044 is sourced from PubChem (CID 167638044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).