2-(benzenesulfonyl)heptan-3-ol

C13H20O3S — CID 12776914

IUPAC2-(benzenesulfonyl)heptan-3-ol
SMILESCCCCC(O)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20O3S/c1-3-4-10-13(14)11(2)17(15,16)12-8-6-5-7-9-12/h5-9,11,13-14H,3-4,10H2,1-2H3
InChIKeyKMGYRFMXFZYOJB-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.40
Rot. Bonds6

About 2-(benzenesulfonyl)heptan-3-ol

2-(benzenesulfonyl)heptan-3-ol (PubChem CID 12776914) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(benzenesulfonyl)heptan-3-ol.

Molecular Properties

Compound Name2-(benzenesulfonyl)heptan-3-ol
PubChem CID12776914
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name2-(benzenesulfonyl)heptan-3-ol
SMILESCCCCC(O)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20O3S/c1-3-4-10-13(14)11(2)17(15,16)12-8-6-5-7-9-12/h5-9,11,13-14H,3-4,10H2,1-2H3
InChIKeyKMGYRFMXFZYOJB-UHFFFAOYSA-N
XLogP2.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)heptan-3-ol?
The IUPAC name of 2-(benzenesulfonyl)heptan-3-ol (CID 12776914) is 2-(benzenesulfonyl)heptan-3-ol.
What is the SMILES notation for 2-(benzenesulfonyl)heptan-3-ol?
The canonical SMILES for 2-(benzenesulfonyl)heptan-3-ol is CCCCC(O)C(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)heptan-3-ol?
The InChIKey is KMGYRFMXFZYOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-3-4-10-13(14)11(2)17(15,16)12-8-6-5-7-9-12/h5-9,11,13-14H,3-4,10H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)heptan-3-ol?
2-(benzenesulfonyl)heptan-3-ol has a molecular weight of 256.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)heptan-3-ol is sourced from PubChem (CID 12776914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).