4-(6-hydroxyhexylsulfonylmethyl)heptane-2,6-dione

C14H26O5S — CID 89105132

IUPAC4-(6-hydroxyhexylsulfonylmethyl)heptane-2,6-dione
SMILESCC(=O)CC(CC(C)=O)CS(=O)(=O)CCCCCCO
InChIInChI=1S/C14H26O5S/c1-12(16)9-14(10-13(2)17)11-20(18,19)8-6-4-3-5-7-15/h14-15H,3-11H2,1-2H3
InChIKeyRMBWRZSZQGPPTM-UHFFFAOYSA-N
MW306.42 g/mol
LogP1.53
Rot. Bonds12

About 4-(6-hydroxyhexylsulfonylmethyl)heptane-2,6-dione

4-(6-hydroxyhexylsulfonylmethyl)heptane-2,6-dione (PubChem CID 89105132) has the molecular formula C14H26O5S and a molecular weight of 306.42 g/mol. Its IUPAC name is 4-(6-hydroxyhexylsulfonylmethyl)heptane-2,6-dione.

Molecular Properties

Compound Name4-(6-hydroxyhexylsulfonylmethyl)heptane-2,6-dione
PubChem CID89105132
Molecular FormulaC14H26O5S
Molecular Weight306.42 g/mol
Exact Mass306.15
IUPAC Name4-(6-hydroxyhexylsulfonylmethyl)heptane-2,6-dione
SMILESCC(=O)CC(CC(C)=O)CS(=O)(=O)CCCCCCO
InChIInChI=1S/C14H26O5S/c1-12(16)9-14(10-13(2)17)11-20(18,19)8-6-4-3-5-7-15/h14-15H,3-11H2,1-2H3
InChIKeyRMBWRZSZQGPPTM-UHFFFAOYSA-N
XLogP1.53
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxyhexylsulfonylmethyl)heptane-2,6-dione?
The IUPAC name of 4-(6-hydroxyhexylsulfonylmethyl)heptane-2,6-dione (CID 89105132) is 4-(6-hydroxyhexylsulfonylmethyl)heptane-2,6-dione.
What is the SMILES notation for 4-(6-hydroxyhexylsulfonylmethyl)heptane-2,6-dione?
The canonical SMILES for 4-(6-hydroxyhexylsulfonylmethyl)heptane-2,6-dione is CC(=O)CC(CC(C)=O)CS(=O)(=O)CCCCCCO.
What is the InChIKey of 4-(6-hydroxyhexylsulfonylmethyl)heptane-2,6-dione?
The InChIKey is RMBWRZSZQGPPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5S/c1-12(16)9-14(10-13(2)17)11-20(18,19)8-6-4-3-5-7-15/h14-15H,3-11H2,1-2H3.
What are the key properties of 4-(6-hydroxyhexylsulfonylmethyl)heptane-2,6-dione?
4-(6-hydroxyhexylsulfonylmethyl)heptane-2,6-dione has a molecular weight of 306.42 g/mol, XLogP of 1.53, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxyhexylsulfonylmethyl)heptane-2,6-dione is sourced from PubChem (CID 89105132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).