2-(azepan-1-yl)benzenesulfinic acid

C12H17NO2S — CID 174570733

IUPAC2-(azepan-1-yl)benzenesulfinic acid
SMILESO=S(O)c1ccccc1N1CCCCCC1
InChIInChI=1S/C12H17NO2S/c14-16(15)12-8-4-3-7-11(12)13-9-5-1-2-6-10-13/h3-4,7-8H,1-2,5-6,9-10H2,(H,14,15)
InChIKeyHXSUASNICGASKW-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.65
Rot. Bonds2

About 2-(azepan-1-yl)benzenesulfinic acid

2-(azepan-1-yl)benzenesulfinic acid (PubChem CID 174570733) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(azepan-1-yl)benzenesulfinic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)benzenesulfinic acid
PubChem CID174570733
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(azepan-1-yl)benzenesulfinic acid
SMILESO=S(O)c1ccccc1N1CCCCCC1
InChIInChI=1S/C12H17NO2S/c14-16(15)12-8-4-3-7-11(12)13-9-5-1-2-6-10-13/h3-4,7-8H,1-2,5-6,9-10H2,(H,14,15)
InChIKeyHXSUASNICGASKW-UHFFFAOYSA-N
XLogP2.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)benzenesulfinic acid?
The IUPAC name of 2-(azepan-1-yl)benzenesulfinic acid (CID 174570733) is 2-(azepan-1-yl)benzenesulfinic acid.
What is the SMILES notation for 2-(azepan-1-yl)benzenesulfinic acid?
The canonical SMILES for 2-(azepan-1-yl)benzenesulfinic acid is O=S(O)c1ccccc1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)benzenesulfinic acid?
The InChIKey is HXSUASNICGASKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c14-16(15)12-8-4-3-7-11(12)13-9-5-1-2-6-10-13/h3-4,7-8H,1-2,5-6,9-10H2,(H,14,15).
What are the key properties of 2-(azepan-1-yl)benzenesulfinic acid?
2-(azepan-1-yl)benzenesulfinic acid has a molecular weight of 239.34 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)benzenesulfinic acid is sourced from PubChem (CID 174570733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).