CID 157239555

C55H54B3F18O21S3-3 — CID 157239555

IUPAC—
SMILES[B]Cc1ccc(CCOC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.[B]Cc1ccc(OCC(=O)C2CCC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CC2)cc1.[B]Cc1ccccc1COC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H21BF6O7S.C18H19BF6O7S.C17H17BF6O7S/c21-9-12-1-7-15(8-2-12)33-10-16(28)13-3-5-14(6-4-13)17(29)34-18(19(22,23)24,20(25,26)27)11-35(30,31)32;19-10-13-6-4-12(5-7-13)8-9-31-14(26)2-1-3-15(27)32-16(17(20,21)22,18(23,24)25)11-33(28,29)30;18-8-11-4-1-2-5-12(11)9-30-13(25)6-3-7-14(26)31-15(16(19,20)21,17(22,23)24)10-32(27,28)29/h1-2,7-8,13-14H,3-6,9-11H2,(H,30,31,32);4-7H,1-3,8-11H2,(H,28,29,30);1-2,4-5H,3,6-10H2,(H,27,28,29)/p-3
InChIKeyKMOULSKXNJLZGX-UHFFFAOYSA-K
MW1521.62 g/mol
LogP8.14
Rot. Bonds30

About CID 157239555

CID 157239555 (PubChem CID 157239555) has the molecular formula C55H54B3F18O21S3-3 and a molecular weight of 1521.62 g/mol.

Molecular Properties

Compound NameCID 157239555
PubChem CID157239555
Molecular FormulaC55H54B3F18O21S3-3
Molecular Weight1521.62 g/mol
Exact Mass1521.23
IUPAC Name—
SMILES[B]Cc1ccc(CCOC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.[B]Cc1ccc(OCC(=O)C2CCC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CC2)cc1.[B]Cc1ccccc1COC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H21BF6O7S.C18H19BF6O7S.C17H17BF6O7S/c21-9-12-1-7-15(8-2-12)33-10-16(28)13-3-5-14(6-4-13)17(29)34-18(19(22,23)24,20(25,26)27)11-35(30,31)32;19-10-13-6-4-12(5-7-13)8-9-31-14(26)2-1-3-15(27)32-16(17(20,21)22,18(23,24)25)11-33(28,29)30;18-8-11-4-1-2-5-12(11)9-30-13(25)6-3-7-14(26)31-15(16(19,20)21,17(22,23)24)10-32(27,28)29/h1-2,7-8,13-14H,3-6,9-11H2,(H,30,31,32);4-7H,1-3,8-11H2,(H,28,29,30);1-2,4-5H,3,6-10H2,(H,27,28,29)/p-3
InChIKeyKMOULSKXNJLZGX-UHFFFAOYSA-K
XLogP8.14
TPSA329.40 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001521.62
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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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Frequently Asked Questions

What is the IUPAC name of CID 157239555?
The IUPAC name of CID 157239555 (CID 157239555) is not available.
What is the SMILES notation for CID 157239555?
The canonical SMILES for CID 157239555 is [B]Cc1ccc(CCOC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.[B]Cc1ccc(OCC(=O)C2CCC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CC2)cc1.[B]Cc1ccccc1COC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of CID 157239555?
The InChIKey is KMOULSKXNJLZGX-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H21BF6O7S.C18H19BF6O7S.C17H17BF6O7S/c21-9-12-1-7-15(8-2-12)33-10-16(28)13-3-5-14(6-4-13)17(29)34-18(19(22,23)24,20(25,26)27)11-35(30,31)32;19-10-13-6-4-12(5-7-13)8-9-31-14(26)2-1-3-15(27)32-16(17(20,21)22,18(23,24)25)11-33(28,29)30;18-8-11-4-1-2-5-12(11)9-30-13(25)6-3-7-14(26)31-15(16(19,20)21,17(22,23)24)10-32(27,28)29/h1-2,7-8,13-14H,3-6,9-11H2,(H,30,31,32);4-7H,1-3,8-11H2,(H,28,29,30);1-2,4-5H,3,6-10H2,(H,27,28,29)/p-3.
What are the key properties of CID 157239555?
CID 157239555 has a molecular weight of 1521.62 g/mol, XLogP of 8.14, 30 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157239555 is sourced from PubChem (CID 157239555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).