2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium

C12H16NO4SY- — CID 59076240

IUPAC2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium
SMILESO=S([O-])NC1CCC(c2ccc(O)cc2O)CC1.[Y]
InChIInChI=1S/C12H17NO4S.Y/c14-10-5-6-11(12(15)7-10)8-1-3-9(4-2-8)13-18(16)17;/h5-9,13-15H,1-4H2,(H,16,17);/p-1
InChIKeyXSNSHQQHKCQREM-UHFFFAOYSA-M
MW359.24 g/mol
LogP1.51
Rot. Bonds3

About 2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium

2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium (PubChem CID 59076240) has the molecular formula C12H16NO4SY- and a molecular weight of 359.24 g/mol. Its IUPAC name is 2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium.

Molecular Properties

Compound Name2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium
PubChem CID59076240
Molecular FormulaC12H16NO4SY-
Molecular Weight359.24 g/mol
Exact Mass358.99
IUPAC Name2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium
SMILESO=S([O-])NC1CCC(c2ccc(O)cc2O)CC1.[Y]
InChIInChI=1S/C12H17NO4S.Y/c14-10-5-6-11(12(15)7-10)8-1-3-9(4-2-8)13-18(16)17;/h5-9,13-15H,1-4H2,(H,16,17);/p-1
InChIKeyXSNSHQQHKCQREM-UHFFFAOYSA-M
XLogP1.51
TPSA92.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium?
The IUPAC name of 2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium (CID 59076240) is 2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium.
What is the SMILES notation for 2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium?
The canonical SMILES for 2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium is O=S([O-])NC1CCC(c2ccc(O)cc2O)CC1.[Y].
What is the InChIKey of 2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium?
The InChIKey is XSNSHQQHKCQREM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO4S.Y/c14-10-5-6-11(12(15)7-10)8-1-3-9(4-2-8)13-18(16)17;/h5-9,13-15H,1-4H2,(H,16,17);/p-1.
What are the key properties of 2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium?
2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium has a molecular weight of 359.24 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium is sourced from PubChem (CID 59076240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).