6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole

C14H14BClO3S — CID 89346127

IUPAC6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole
SMILESCC1C=C(S(=O)c2ccc3c(c2)B(O)OC3)C=CC1Cl
InChIInChI=1S/C14H14BClO3S/c1-9-6-11(4-5-14(9)16)20(18)12-3-2-10-8-19-15(17)13(10)7-12/h2-7,9,14,17H,8H2,1H3
InChIKeyQVVNFGGGVWEMLY-UHFFFAOYSA-N
MW308.60 g/mol
LogP1.71
Rot. Bonds2

About 6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole

6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 89346127) has the molecular formula C14H14BClO3S and a molecular weight of 308.60 g/mol. Its IUPAC name is 6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID89346127
Molecular FormulaC14H14BClO3S
Molecular Weight308.60 g/mol
Exact Mass308.04
IUPAC Name6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole
SMILESCC1C=C(S(=O)c2ccc3c(c2)B(O)OC3)C=CC1Cl
InChIInChI=1S/C14H14BClO3S/c1-9-6-11(4-5-14(9)16)20(18)12-3-2-10-8-19-15(17)13(10)7-12/h2-7,9,14,17H,8H2,1H3
InChIKeyQVVNFGGGVWEMLY-UHFFFAOYSA-N
XLogP1.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.60
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole (CID 89346127) is 6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole is CC1C=C(S(=O)c2ccc3c(c2)B(O)OC3)C=CC1Cl.
What is the InChIKey of 6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is QVVNFGGGVWEMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BClO3S/c1-9-6-11(4-5-14(9)16)20(18)12-3-2-10-8-19-15(17)13(10)7-12/h2-7,9,14,17H,8H2,1H3.
What are the key properties of 6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole?
6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 308.60 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 89346127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).