CID 58635911

C9H14BO4S — CID 58635911

IUPAC—
SMILES[3H][B]SOCC1=C[C@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H14BO4S/c1-9(2)13-7-5(4-12-15-10)3-6(11)8(7)14-9/h3,6-8,10-11H,4H2,1-2H3/t6-,7+,8-/m0/s1/i10T
InChIKeyMSZGOZOSANMURP-WHQVKIOSSA-N
MW231.09 g/mol
LogP0.29
Rot. Bonds4

About CID 58635911

CID 58635911 (PubChem CID 58635911) has the molecular formula C9H14BO4S and a molecular weight of 231.09 g/mol.

Molecular Properties

Compound NameCID 58635911
PubChem CID58635911
Molecular FormulaC9H14BO4S
Molecular Weight231.09 g/mol
Exact Mass231.08
IUPAC Name—
SMILES[3H][B]SOCC1=C[C@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H14BO4S/c1-9(2)13-7-5(4-12-15-10)3-6(11)8(7)14-9/h3,6-8,10-11H,4H2,1-2H3/t6-,7+,8-/m0/s1/i10T
InChIKeyMSZGOZOSANMURP-WHQVKIOSSA-N
XLogP0.29
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58635911?
The IUPAC name of CID 58635911 (CID 58635911) is not available.
What is the SMILES notation for CID 58635911?
The canonical SMILES for CID 58635911 is [3H][B]SOCC1=C[C@H](O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of CID 58635911?
The InChIKey is MSZGOZOSANMURP-WHQVKIOSSA-N. The full InChI is InChI=1S/C9H14BO4S/c1-9(2)13-7-5(4-12-15-10)3-6(11)8(7)14-9/h3,6-8,10-11H,4H2,1-2H3/t6-,7+,8-/m0/s1/i10T.
What are the key properties of CID 58635911?
CID 58635911 has a molecular weight of 231.09 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58635911 is sourced from PubChem (CID 58635911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).