CID 174151979

C27H25B4F5O9S — CID 174151979

IUPAC—
SMILES[B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC5C2CC5C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C4)C3)c(C(=O)O)c1C[B]
InChIInChI=1S/C27H25B4F5O9S/c28-5-12-13(6-29)15(8-31)19(18(20(37)38)14(12)7-30)21(39)45-25-4-10-1-11-16(2-17(11)25)24(3-10,9-25)23(40)44-22(26(32,33)34)27(35,36)46(41,42)43/h10-11,16-17,22H,1-9H2,(H,37,38)(H,41,42,43)
InChIKeyBPSLDGOFUMICSN-UHFFFAOYSA-N
MW663.79 g/mol
LogP2.37
Rot. Bonds11

About CID 174151979

CID 174151979 (PubChem CID 174151979) has the molecular formula C27H25B4F5O9S and a molecular weight of 663.79 g/mol.

Molecular Properties

Compound NameCID 174151979
PubChem CID174151979
Molecular FormulaC27H25B4F5O9S
Molecular Weight663.79 g/mol
Exact Mass664.15
IUPAC Name—
SMILES[B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC5C2CC5C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C4)C3)c(C(=O)O)c1C[B]
InChIInChI=1S/C27H25B4F5O9S/c28-5-12-13(6-29)15(8-31)19(18(20(37)38)14(12)7-30)21(39)45-25-4-10-1-11-16(2-17(11)25)24(3-10,9-25)23(40)44-22(26(32,33)34)27(35,36)46(41,42)43/h10-11,16-17,22H,1-9H2,(H,37,38)(H,41,42,43)
InChIKeyBPSLDGOFUMICSN-UHFFFAOYSA-N
XLogP2.37
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.79
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 174151981
CID 174151981
1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
CID 123238055
1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-1-carbonyloxy)propane-1-sulfonic acid
CID 162575421
2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 162262655
1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 129070122
1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid
CID 129105639
2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070515
(2R)-1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid
CID 90329047
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate
CID 146607098
bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);barium(2+)
CID 140909729
CID 157296001
CID 157296001
2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 165088501

Frequently Asked Questions

What is the IUPAC name of CID 174151979?
The IUPAC name of CID 174151979 (CID 174151979) is not available.
What is the SMILES notation for CID 174151979?
The canonical SMILES for CID 174151979 is [B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC5C2CC5C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C4)C3)c(C(=O)O)c1C[B].
What is the InChIKey of CID 174151979?
The InChIKey is BPSLDGOFUMICSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25B4F5O9S/c28-5-12-13(6-29)15(8-31)19(18(20(37)38)14(12)7-30)21(39)45-25-4-10-1-11-16(2-17(11)25)24(3-10,9-25)23(40)44-22(26(32,33)34)27(35,36)46(41,42)43/h10-11,16-17,22H,1-9H2,(H,37,38)(H,41,42,43).
What are the key properties of CID 174151979?
CID 174151979 has a molecular weight of 663.79 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174151979 is sourced from PubChem (CID 174151979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).