CID 59911974

C7H13BO5PS- — CID 59911974

IUPAC—
SMILES[B][C@@H]1O[C@H](COP([O-])(=S)OC)[C@@H](O)[C@H]1C
InChIInChI=1S/C7H14BO5PS/c1-4-6(9)5(13-7(4)8)3-12-14(10,15)11-2/h4-7,9H,3H2,1-2H3,(H,10,15)/p-1/t4-,5-,6+,7-,14?/m1/s1
InChIKeyBOLGYDYLCKSASO-DJWMSPBJSA-M
MW251.03 g/mol
LogP-0.88
Rot. Bonds4

About CID 59911974

CID 59911974 (PubChem CID 59911974) has the molecular formula C7H13BO5PS- and a molecular weight of 251.03 g/mol.

Molecular Properties

Compound NameCID 59911974
PubChem CID59911974
Molecular FormulaC7H13BO5PS-
Molecular Weight251.03 g/mol
Exact Mass251.03
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COP([O-])(=S)OC)[C@@H](O)[C@H]1C
InChIInChI=1S/C7H14BO5PS/c1-4-6(9)5(13-7(4)8)3-12-14(10,15)11-2/h4-7,9H,3H2,1-2H3,(H,10,15)/p-1/t4-,5-,6+,7-,14?/m1/s1
InChIKeyBOLGYDYLCKSASO-DJWMSPBJSA-M
XLogP-0.88
TPSA70.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 159251594
CID 159251594
CID 147807924
CID 147807924
CID 90129061
CID 90129061
(2R,3R,4R,5S)-2-(methoxymethyl)-4-[[(3S,5S)-3-methoxy-5-methyloxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-3-ol
CID 165043855
CID 58193016
CID 58193016
CID 59905781
CID 59905781
CID 22091074
CID 22091074
(4R,5S)-2-(hydroxymethyl)-6-(methoxymethyl)-4-methyloxane-3,5-diol
CID 90293180
CID 163774685
CID 163774685
CID 20778751
CID 20778751
CID 20816832
CID 20816832
[(2R,3S,4S,5S)-2-(dihydroxyphosphinothioyloxymethyl)-4,5-dimethyloxolan-3-yl] [(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methyl hydrogen phosphate
CID 59408121

Frequently Asked Questions

What is the IUPAC name of CID 59911974?
The IUPAC name of CID 59911974 (CID 59911974) is not available.
What is the SMILES notation for CID 59911974?
The canonical SMILES for CID 59911974 is [B][C@@H]1O[C@H](COP([O-])(=S)OC)[C@@H](O)[C@H]1C.
What is the InChIKey of CID 59911974?
The InChIKey is BOLGYDYLCKSASO-DJWMSPBJSA-M. The full InChI is InChI=1S/C7H14BO5PS/c1-4-6(9)5(13-7(4)8)3-12-14(10,15)11-2/h4-7,9H,3H2,1-2H3,(H,10,15)/p-1/t4-,5-,6+,7-,14?/m1/s1.
What are the key properties of CID 59911974?
CID 59911974 has a molecular weight of 251.03 g/mol, XLogP of -0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59911974 is sourced from PubChem (CID 59911974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).