CID 24987027

C31H44F3NO7S — CID 24987027

IUPAC—
SMILESCS(=O)(=O)O.FC(F)(F)C1CCN(CCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1
InChIInChI=1S/C30H40F3NO4.CH4O3S/c31-30(32,33)24-7-11-34(12-8-24)13-14-35-27-3-1-22(2-4-27)23-5-9-28(10-6-23)36-29(38-37-28)25-16-20-15-21(18-25)19-26(29)17-20;1-5(2,3)4/h1-4,20-21,23-26H,5-19H2;1H3,(H,2,3,4)
InChIKeyANQHXMKPINXJKQ-UHFFFAOYSA-N
MW631.75 g/mol
LogP6.33
Rot. Bonds5

About CID 24987027

CID 24987027 (PubChem CID 24987027) has the molecular formula C31H44F3NO7S and a molecular weight of 631.75 g/mol.

Molecular Properties

Compound NameCID 24987027
PubChem CID24987027
Molecular FormulaC31H44F3NO7S
Molecular Weight631.75 g/mol
Exact Mass631.28
IUPAC Name—
SMILESCS(=O)(=O)O.FC(F)(F)C1CCN(CCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1
InChIInChI=1S/C30H40F3NO4.CH4O3S/c31-30(32,33)24-7-11-34(12-8-24)13-14-35-27-3-1-22(2-4-27)23-5-9-28(10-6-23)36-29(38-37-28)25-16-20-15-21(18-25)19-26(29)17-20;1-5(2,3)4/h1-4,20-21,23-26H,5-19H2;1H3,(H,2,3,4)
InChIKeyANQHXMKPINXJKQ-UHFFFAOYSA-N
XLogP6.33
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', '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 24987027?
The IUPAC name of CID 24987027 (CID 24987027) is not available.
What is the SMILES notation for CID 24987027?
The canonical SMILES for CID 24987027 is CS(=O)(=O)O.FC(F)(F)C1CCN(CCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.
What is the InChIKey of CID 24987027?
The InChIKey is ANQHXMKPINXJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3NO4.CH4O3S/c31-30(32,33)24-7-11-34(12-8-24)13-14-35-27-3-1-22(2-4-27)23-5-9-28(10-6-23)36-29(38-37-28)25-16-20-15-21(18-25)19-26(29)17-20;1-5(2,3)4/h1-4,20-21,23-26H,5-19H2;1H3,(H,2,3,4).
What are the key properties of CID 24987027?
CID 24987027 has a molecular weight of 631.75 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24987027 is sourced from PubChem (CID 24987027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).