CID 157118011

C29H29B6F3O9S — CID 157118011

IUPAC—
SMILES[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1C[B]
InChIInChI=1S/C29H29B6F3O9S/c1-2-28(27(41)47-22(29(36,37)38)13-48(42,43)44,14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34)15-46-26(40)24-19(10-33)6-4-17(8-31)21(24)12-35/h3-6,22H,2,7-15H2,1H3,(H,42,43,44)
InChIKeySHMIBGFJTRKUAY-UHFFFAOYSA-N
MW675.48 g/mol
LogP1.47
Rot. Bonds17

About CID 157118011

CID 157118011 (PubChem CID 157118011) has the molecular formula C29H29B6F3O9S and a molecular weight of 675.48 g/mol.

Molecular Properties

Compound NameCID 157118011
PubChem CID157118011
Molecular FormulaC29H29B6F3O9S
Molecular Weight675.48 g/mol
Exact Mass676.20
IUPAC Name—
SMILES[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1C[B]
InChIInChI=1S/C29H29B6F3O9S/c1-2-28(27(41)47-22(29(36,37)38)13-48(42,43)44,14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34)15-46-26(40)24-19(10-33)6-4-17(8-31)21(24)12-35/h3-6,22H,2,7-15H2,1H3,(H,42,43,44)
InChIKeySHMIBGFJTRKUAY-UHFFFAOYSA-N
XLogP1.47
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.48
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 165107425
CID 165107425
CID 174065483
CID 174065483
2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061693
3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid
CID 158485798
2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 159813657
CID 174065471
CID 174065471
CID 174065490
CID 174065490
CID 157279900
CID 157279900
CID 158808190
CID 158808190
2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061687
3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid
CID 159037104
3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid
CID 129061685

Frequently Asked Questions

What is the IUPAC name of CID 157118011?
The IUPAC name of CID 157118011 (CID 157118011) is not available.
What is the SMILES notation for CID 157118011?
The canonical SMILES for CID 157118011 is [B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1C[B].
What is the InChIKey of CID 157118011?
The InChIKey is SHMIBGFJTRKUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29B6F3O9S/c1-2-28(27(41)47-22(29(36,37)38)13-48(42,43)44,14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34)15-46-26(40)24-19(10-33)6-4-17(8-31)21(24)12-35/h3-6,22H,2,7-15H2,1H3,(H,42,43,44).
What are the key properties of CID 157118011?
CID 157118011 has a molecular weight of 675.48 g/mol, XLogP of 1.47, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157118011 is sourced from PubChem (CID 157118011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).