2-(4-bromophenyl)sulfonylcycloheptan-1-ol

C13H17BrO3S — CID 106584989

IUPAC2-(4-bromophenyl)sulfonylcycloheptan-1-ol
SMILESO=S(=O)(c1ccc(Br)cc1)C1CCCCCC1O
InChIInChI=1S/C13H17BrO3S/c14-10-6-8-11(9-7-10)18(16,17)13-5-3-1-2-4-12(13)15/h6-9,12-13,15H,1-5H2
InChIKeySRJAQMNLZMTQHQ-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.92
Rot. Bonds2

About 2-(4-bromophenyl)sulfonylcycloheptan-1-ol

2-(4-bromophenyl)sulfonylcycloheptan-1-ol (PubChem CID 106584989) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonylcycloheptan-1-ol.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonylcycloheptan-1-ol
PubChem CID106584989
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC Name2-(4-bromophenyl)sulfonylcycloheptan-1-ol
SMILESO=S(=O)(c1ccc(Br)cc1)C1CCCCCC1O
InChIInChI=1S/C13H17BrO3S/c14-10-6-8-11(9-7-10)18(16,17)13-5-3-1-2-4-12(13)15/h6-9,12-13,15H,1-5H2
InChIKeySRJAQMNLZMTQHQ-UHFFFAOYSA-N
XLogP2.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonylcycloheptan-1-ol?
The IUPAC name of 2-(4-bromophenyl)sulfonylcycloheptan-1-ol (CID 106584989) is 2-(4-bromophenyl)sulfonylcycloheptan-1-ol.
What is the SMILES notation for 2-(4-bromophenyl)sulfonylcycloheptan-1-ol?
The canonical SMILES for 2-(4-bromophenyl)sulfonylcycloheptan-1-ol is O=S(=O)(c1ccc(Br)cc1)C1CCCCCC1O.
What is the InChIKey of 2-(4-bromophenyl)sulfonylcycloheptan-1-ol?
The InChIKey is SRJAQMNLZMTQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3S/c14-10-6-8-11(9-7-10)18(16,17)13-5-3-1-2-4-12(13)15/h6-9,12-13,15H,1-5H2.
What are the key properties of 2-(4-bromophenyl)sulfonylcycloheptan-1-ol?
2-(4-bromophenyl)sulfonylcycloheptan-1-ol has a molecular weight of 333.25 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfonylcycloheptan-1-ol is sourced from PubChem (CID 106584989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).