CID 174096042

C38H27B9F2O11S — CID 174096042

IUPAC—
SMILES[B]Cc1cc([B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc2C(=O)OCC(F)(F)S(=O)(=O)O)c(C[B])c1
InChIInChI=1S/C38H27B9F2O11S/c39-9-18-1-21(12-42)31(22(2-18)13-43)58-35(51)28-7-26(34(50)57-17-38(48,49)61(54,55)56)27(37(53)60-33-25(16-46)5-20(11-41)6-30(33)47)8-29(28)36(52)59-32-23(14-44)3-19(10-40)4-24(32)15-45/h1-8H,9-17H2,(H,54,55,56)
InChIKeyBRFCCOSGEWOOQY-UHFFFAOYSA-N
MW826.99 g/mol
LogP1.12
Rot. Bonds18

About CID 174096042

CID 174096042 (PubChem CID 174096042) has the molecular formula C38H27B9F2O11S and a molecular weight of 826.99 g/mol.

Molecular Properties

Compound NameCID 174096042
PubChem CID174096042
Molecular FormulaC38H27B9F2O11S
Molecular Weight826.99 g/mol
Exact Mass828.21
IUPAC Name—
SMILES[B]Cc1cc([B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc2C(=O)OCC(F)(F)S(=O)(=O)O)c(C[B])c1
InChIInChI=1S/C38H27B9F2O11S/c39-9-18-1-21(12-42)31(22(2-18)13-43)58-35(51)28-7-26(34(50)57-17-38(48,49)61(54,55)56)27(37(53)60-33-25(16-46)5-20(11-41)6-30(33)47)8-29(28)36(52)59-32-23(14-44)3-19(10-40)4-24(32)15-45/h1-8H,9-17H2,(H,54,55,56)
InChIKeyBRFCCOSGEWOOQY-UHFFFAOYSA-N
XLogP1.12
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500826.99
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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CID 174079817
2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
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1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid
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1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid
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1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid
CID 159099558
2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 59283776
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 170225303
CID 157320836
CID 157320836
1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid
CID 166044267

Frequently Asked Questions

What is the IUPAC name of CID 174096042?
The IUPAC name of CID 174096042 (CID 174096042) is not available.
What is the SMILES notation for CID 174096042?
The canonical SMILES for CID 174096042 is [B]Cc1cc([B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc2C(=O)OCC(F)(F)S(=O)(=O)O)c(C[B])c1.
What is the InChIKey of CID 174096042?
The InChIKey is BRFCCOSGEWOOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27B9F2O11S/c39-9-18-1-21(12-42)31(22(2-18)13-43)58-35(51)28-7-26(34(50)57-17-38(48,49)61(54,55)56)27(37(53)60-33-25(16-46)5-20(11-41)6-30(33)47)8-29(28)36(52)59-32-23(14-44)3-19(10-40)4-24(32)15-45/h1-8H,9-17H2,(H,54,55,56).
What are the key properties of CID 174096042?
CID 174096042 has a molecular weight of 826.99 g/mol, XLogP of 1.12, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174096042 is sourced from PubChem (CID 174096042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).