CID 174151981

C45H41B9F2O11S — CID 174151981

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)(C2)C2CC4C2(OC(=O)c2c(C[B])ccc(C[B])c2C[B])C3)c1
InChIInChI=1S/C45H41B9F2O11S/c1-22(45(55,56)68(61,62)63)64-40(60)42-18-41(65-37(57)29-6-23(9-46)4-27(13-50)31(29)15-52)19-43(21-42,66-38(58)30-7-24(10-47)5-28(14-51)32(30)16-53)35-8-34(42)44(35,20-41)67-39(59)36-26(12-49)3-2-25(11-48)33(36)17-54/h2-7,22,34-35H,8-21H2,1H3,(H,61,62,63)
InChIKeyZPWQMHOVZYBIAC-UHFFFAOYSA-N
MW925.18 g/mol
LogP2.43
Rot. Bonds19

About CID 174151981

CID 174151981 (PubChem CID 174151981) has the molecular formula C45H41B9F2O11S and a molecular weight of 925.18 g/mol.

Molecular Properties

Compound NameCID 174151981
PubChem CID174151981
Molecular FormulaC45H41B9F2O11S
Molecular Weight925.18 g/mol
Exact Mass926.32
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)(C2)C2CC4C2(OC(=O)c2c(C[B])ccc(C[B])c2C[B])C3)c1
InChIInChI=1S/C45H41B9F2O11S/c1-22(45(55,56)68(61,62)63)64-40(60)42-18-41(65-37(57)29-6-23(9-46)4-27(13-50)31(29)15-52)19-43(21-42,66-38(58)30-7-24(10-47)5-28(14-51)32(30)16-53)35-8-34(42)44(35,20-41)67-39(59)36-26(12-49)3-2-25(11-48)33(36)17-54/h2-7,22,34-35H,8-21H2,1H3,(H,61,62,63)
InChIKeyZPWQMHOVZYBIAC-UHFFFAOYSA-N
XLogP2.43
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500925.18
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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CID 157320836
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 88865237
CID 157118011
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CID 157086880
CID 157086880
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 174151981?
The IUPAC name of CID 174151981 (CID 174151981) is not available.
What is the SMILES notation for CID 174151981?
The canonical SMILES for CID 174151981 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)(C2)C2CC4C2(OC(=O)c2c(C[B])ccc(C[B])c2C[B])C3)c1.
What is the InChIKey of CID 174151981?
The InChIKey is ZPWQMHOVZYBIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41B9F2O11S/c1-22(45(55,56)68(61,62)63)64-40(60)42-18-41(65-37(57)29-6-23(9-46)4-27(13-50)31(29)15-52)19-43(21-42,66-38(58)30-7-24(10-47)5-28(14-51)32(30)16-53)35-8-34(42)44(35,20-41)67-39(59)36-26(12-49)3-2-25(11-48)33(36)17-54/h2-7,22,34-35H,8-21H2,1H3,(H,61,62,63).
What are the key properties of CID 174151981?
CID 174151981 has a molecular weight of 925.18 g/mol, XLogP of 2.43, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174151981 is sourced from PubChem (CID 174151981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).