CID 157279900

C20H22B3F3O7S — CID 157279900

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC2)c1
InChIInChI=1S/C20H22B3F3O7S/c21-7-11-5-13(8-22)16(9-23)15(6-11)19(28)32-14-3-1-12(2-4-14)18(27)33-17(20(24,25)26)10-34(29,30)31/h5-6,12,14,17H,1-4,7-10H2,(H,29,30,31)
InChIKeyDBJVBWUGOFKBAT-UHFFFAOYSA-N
MW495.89 g/mol
LogP1.77
Rot. Bonds9

About CID 157279900

CID 157279900 (PubChem CID 157279900) has the molecular formula C20H22B3F3O7S and a molecular weight of 495.89 g/mol.

Molecular Properties

Compound NameCID 157279900
PubChem CID157279900
Molecular FormulaC20H22B3F3O7S
Molecular Weight495.89 g/mol
Exact Mass496.13
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC2)c1
InChIInChI=1S/C20H22B3F3O7S/c21-7-11-5-13(8-22)16(9-23)15(6-11)19(28)32-14-3-1-12(2-4-14)18(27)33-17(20(24,25)26)10-34(29,30)31/h5-6,12,14,17H,1-4,7-10H2,(H,29,30,31)
InChIKeyDBJVBWUGOFKBAT-UHFFFAOYSA-N
XLogP1.77
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 157086880
CID 157086880
3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid
CID 134383366
CID 165107425
CID 165107425
3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 134237603
3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 159248267
CID 174065503
CID 174065503
CID 174065471
CID 174065471
3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid
CID 159190492
CID 157296001
CID 157296001
3,3,3-trifluoro-2-[4-(oxiran-2-ylmethoxymethyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 165063206
2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 158104279
CID 158808190
CID 158808190

Frequently Asked Questions

What is the IUPAC name of CID 157279900?
The IUPAC name of CID 157279900 (CID 157279900) is not available.
What is the SMILES notation for CID 157279900?
The canonical SMILES for CID 157279900 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC2)c1.
What is the InChIKey of CID 157279900?
The InChIKey is DBJVBWUGOFKBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22B3F3O7S/c21-7-11-5-13(8-22)16(9-23)15(6-11)19(28)32-14-3-1-12(2-4-14)18(27)33-17(20(24,25)26)10-34(29,30)31/h5-6,12,14,17H,1-4,7-10H2,(H,29,30,31).
What are the key properties of CID 157279900?
CID 157279900 has a molecular weight of 495.89 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157279900 is sourced from PubChem (CID 157279900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).