4-[(2-hydroxy-2-propylpentyl)sulfonylmethyl]heptan-4-ol

C16H34O4S — CID 86090891

IUPAC4-[(2-hydroxy-2-propylpentyl)sulfonylmethyl]heptan-4-ol
SMILESCCCC(O)(CCC)CS(=O)(=O)CC(O)(CCC)CCC
InChIInChI=1S/C16H34O4S/c1-5-9-15(17,10-6-2)13-21(19,20)14-16(18,11-7-3)12-8-4/h17-18H,5-14H2,1-4H3
InChIKeyNJZNULCOBOBTRF-UHFFFAOYSA-N
MW322.51 g/mol
LogP3.06
Rot. Bonds12

About 4-[(2-hydroxy-2-propylpentyl)sulfonylmethyl]heptan-4-ol

4-[(2-hydroxy-2-propylpentyl)sulfonylmethyl]heptan-4-ol (PubChem CID 86090891) has the molecular formula C16H34O4S and a molecular weight of 322.51 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-propylpentyl)sulfonylmethyl]heptan-4-ol.

Molecular Properties

Compound Name4-[(2-hydroxy-2-propylpentyl)sulfonylmethyl]heptan-4-ol
PubChem CID86090891
Molecular FormulaC16H34O4S
Molecular Weight322.51 g/mol
Exact Mass322.22
IUPAC Name4-[(2-hydroxy-2-propylpentyl)sulfonylmethyl]heptan-4-ol
SMILESCCCC(O)(CCC)CS(=O)(=O)CC(O)(CCC)CCC
InChIInChI=1S/C16H34O4S/c1-5-9-15(17,10-6-2)13-21(19,20)14-16(18,11-7-3)12-8-4/h17-18H,5-14H2,1-4H3
InChIKeyNJZNULCOBOBTRF-UHFFFAOYSA-N
XLogP3.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-propylpentyl)sulfonylmethyl]heptan-4-ol?
The IUPAC name of 4-[(2-hydroxy-2-propylpentyl)sulfonylmethyl]heptan-4-ol (CID 86090891) is 4-[(2-hydroxy-2-propylpentyl)sulfonylmethyl]heptan-4-ol.
What is the SMILES notation for 4-[(2-hydroxy-2-propylpentyl)sulfonylmethyl]heptan-4-ol?
The canonical SMILES for 4-[(2-hydroxy-2-propylpentyl)sulfonylmethyl]heptan-4-ol is CCCC(O)(CCC)CS(=O)(=O)CC(O)(CCC)CCC.
What is the InChIKey of 4-[(2-hydroxy-2-propylpentyl)sulfonylmethyl]heptan-4-ol?
The InChIKey is NJZNULCOBOBTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4S/c1-5-9-15(17,10-6-2)13-21(19,20)14-16(18,11-7-3)12-8-4/h17-18H,5-14H2,1-4H3.
What are the key properties of 4-[(2-hydroxy-2-propylpentyl)sulfonylmethyl]heptan-4-ol?
4-[(2-hydroxy-2-propylpentyl)sulfonylmethyl]heptan-4-ol has a molecular weight of 322.51 g/mol, XLogP of 3.06, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-propylpentyl)sulfonylmethyl]heptan-4-ol is sourced from PubChem (CID 86090891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).