benzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate

C19H14O4S2 — CID 23729782

IUPACbenzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate
SMILESCOc1cccc(S(=O)(=O)Oc2c3ccccc3cc3sccc23)c1
InChIInChI=1S/C19H14O4S2/c1-22-14-6-4-7-15(12-14)25(20,21)23-19-16-8-3-2-5-13(16)11-18-17(19)9-10-24-18/h2-12H,1H3
InChIKeyZJUJNIMJBGGYHU-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.83
Rot. Bonds4

About benzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate

benzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate (PubChem CID 23729782) has the molecular formula C19H14O4S2 and a molecular weight of 370.45 g/mol. Its IUPAC name is benzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate.

Molecular Properties

Compound Namebenzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate
PubChem CID23729782
Molecular FormulaC19H14O4S2
Molecular Weight370.45 g/mol
Exact Mass370.03
IUPAC Namebenzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate
SMILESCOc1cccc(S(=O)(=O)Oc2c3ccccc3cc3sccc23)c1
InChIInChI=1S/C19H14O4S2/c1-22-14-6-4-7-15(12-14)25(20,21)23-19-16-8-3-2-5-13(16)11-18-17(19)9-10-24-18/h2-12H,1H3
InChIKeyZJUJNIMJBGGYHU-UHFFFAOYSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate?
The IUPAC name of benzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate (CID 23729782) is benzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate.
What is the SMILES notation for benzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate?
The canonical SMILES for benzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate is COc1cccc(S(=O)(=O)Oc2c3ccccc3cc3sccc23)c1.
What is the InChIKey of benzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate?
The InChIKey is ZJUJNIMJBGGYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O4S2/c1-22-14-6-4-7-15(12-14)25(20,21)23-19-16-8-3-2-5-13(16)11-18-17(19)9-10-24-18/h2-12H,1H3.
What are the key properties of benzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate?
benzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate has a molecular weight of 370.45 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[f][1]benzothiol-4-yl 3-methoxybenzenesulfonate is sourced from PubChem (CID 23729782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).