CID 71468264

C22H35NO6S — CID 71468264

IUPAC—
SMILESCS(=O)(=O)O.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CN1CCOCC1
InChIInChI=1S/C21H31NO3.CH4O3S/c23-19-15(13-22-9-11-24-12-10-22)14-1-3-20(5-6-20)16-2-4-21(7-8-21)17(16)18(14)25-19;1-5(2,3)4/h14-18H,1-13H2;1H3,(H,2,3,4)/t14-,15-,16+,17-,18-;/m0./s1
InChIKeyIJKLXCVJQJFBJV-XFVXBYSJSA-N
MW441.59 g/mol
LogP2.36
Rot. Bonds2

About CID 71468264

CID 71468264 (PubChem CID 71468264) has the molecular formula C22H35NO6S and a molecular weight of 441.59 g/mol.

Molecular Properties

Compound NameCID 71468264
PubChem CID71468264
Molecular FormulaC22H35NO6S
Molecular Weight441.59 g/mol
Exact Mass441.22
IUPAC Name—
SMILESCS(=O)(=O)O.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CN1CCOCC1
InChIInChI=1S/C21H31NO3.CH4O3S/c23-19-15(13-22-9-11-24-12-10-22)14-1-3-20(5-6-20)16-2-4-21(7-8-21)17(16)18(14)25-19;1-5(2,3)4/h14-18H,1-13H2;1H3,(H,2,3,4)/t14-,15-,16+,17-,18-;/m0./s1
InChIKeyIJKLXCVJQJFBJV-XFVXBYSJSA-N
XLogP2.36
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 71468264?
The IUPAC name of CID 71468264 (CID 71468264) is not available.
What is the SMILES notation for CID 71468264?
The canonical SMILES for CID 71468264 is CS(=O)(=O)O.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CN1CCOCC1.
What is the InChIKey of CID 71468264?
The InChIKey is IJKLXCVJQJFBJV-XFVXBYSJSA-N. The full InChI is InChI=1S/C21H31NO3.CH4O3S/c23-19-15(13-22-9-11-24-12-10-22)14-1-3-20(5-6-20)16-2-4-21(7-8-21)17(16)18(14)25-19;1-5(2,3)4/h14-18H,1-13H2;1H3,(H,2,3,4)/t14-,15-,16+,17-,18-;/m0./s1.
What are the key properties of CID 71468264?
CID 71468264 has a molecular weight of 441.59 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71468264 is sourced from PubChem (CID 71468264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).