4-(3-propylsulfonylphenyl)hexane-1,2-diol

C15H24O4S — CID 83926774

IUPAC4-(3-propylsulfonylphenyl)hexane-1,2-diol
SMILESCCCS(=O)(=O)c1cccc(C(CC)CC(O)CO)c1
InChIInChI=1S/C15H24O4S/c1-3-8-20(18,19)15-7-5-6-13(10-15)12(4-2)9-14(17)11-16/h5-7,10,12,14,16-17H,3-4,8-9,11H2,1-2H3
InChIKeyVQTNQEOXDPRFGY-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.11
Rot. Bonds8

About 4-(3-propylsulfonylphenyl)hexane-1,2-diol

4-(3-propylsulfonylphenyl)hexane-1,2-diol (PubChem CID 83926774) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is 4-(3-propylsulfonylphenyl)hexane-1,2-diol.

Molecular Properties

Compound Name4-(3-propylsulfonylphenyl)hexane-1,2-diol
PubChem CID83926774
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Name4-(3-propylsulfonylphenyl)hexane-1,2-diol
SMILESCCCS(=O)(=O)c1cccc(C(CC)CC(O)CO)c1
InChIInChI=1S/C15H24O4S/c1-3-8-20(18,19)15-7-5-6-13(10-15)12(4-2)9-14(17)11-16/h5-7,10,12,14,16-17H,3-4,8-9,11H2,1-2H3
InChIKeyVQTNQEOXDPRFGY-UHFFFAOYSA-N
XLogP2.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol
CID 83926687
1-[(Z)-hex-4-en-2-yl]-3-propylsulfonylbenzene
CID 83926747
1-[(Z)-non-6-en-4-yl]-3-propylsulfonylbenzene
CID 83926755
1-pent-4-en-2-yl-3-propylsulfonylbenzene
CID 83926744
2-(aminomethyl)-4-(4-propylsulfonylphenyl)hexan-1-ol
CID 83927291
4-(3,4-dimethylphenyl)hexane-1,2-diol
CID 83927968
2-(3-propan-2-ylphenyl)sulfonylethanol
CID 90145821
1-butylsulfonyl-3-propan-2-ylbenzene
CID 126760572
3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol
CID 79682734
2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine
CID 83926715
3-hexan-3-yl-N-methylbenzenesulfonamide
CID 139318427
(3-propylsulfonylphenyl)methanamine
CID 83926717

Frequently Asked Questions

What is the IUPAC name of 4-(3-propylsulfonylphenyl)hexane-1,2-diol?
The IUPAC name of 4-(3-propylsulfonylphenyl)hexane-1,2-diol (CID 83926774) is 4-(3-propylsulfonylphenyl)hexane-1,2-diol.
What is the SMILES notation for 4-(3-propylsulfonylphenyl)hexane-1,2-diol?
The canonical SMILES for 4-(3-propylsulfonylphenyl)hexane-1,2-diol is CCCS(=O)(=O)c1cccc(C(CC)CC(O)CO)c1.
What is the InChIKey of 4-(3-propylsulfonylphenyl)hexane-1,2-diol?
The InChIKey is VQTNQEOXDPRFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S/c1-3-8-20(18,19)15-7-5-6-13(10-15)12(4-2)9-14(17)11-16/h5-7,10,12,14,16-17H,3-4,8-9,11H2,1-2H3.
What are the key properties of 4-(3-propylsulfonylphenyl)hexane-1,2-diol?
4-(3-propylsulfonylphenyl)hexane-1,2-diol has a molecular weight of 300.42 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propylsulfonylphenyl)hexane-1,2-diol is sourced from PubChem (CID 83926774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).