1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol

C14H30O3S — CID 114865370

IUPAC1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol
SMILESCCS(=O)(=O)CCCC(O)(CC(C)C)CC(C)C
InChIInChI=1S/C14H30O3S/c1-6-18(16,17)9-7-8-14(15,10-12(2)3)11-13(4)5/h12-13,15H,6-11H2,1-5H3
InChIKeyFCOHMZBZCGBTIH-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.02
Rot. Bonds9

About 1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol

1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol (PubChem CID 114865370) has the molecular formula C14H30O3S and a molecular weight of 278.46 g/mol. Its IUPAC name is 1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol.

Molecular Properties

Compound Name1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol
PubChem CID114865370
Molecular FormulaC14H30O3S
Molecular Weight278.46 g/mol
Exact Mass278.19
IUPAC Name1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol
SMILESCCS(=O)(=O)CCCC(O)(CC(C)C)CC(C)C
InChIInChI=1S/C14H30O3S/c1-6-18(16,17)9-7-8-14(15,10-12(2)3)11-13(4)5/h12-13,15H,6-11H2,1-5H3
InChIKeyFCOHMZBZCGBTIH-UHFFFAOYSA-N
XLogP3.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-6-ethylsulfonylhexan-3-ol
CID 65144971
6-methyl-2-(2-methylpropyl)heptane-1,2-diol
CID 171442388
1-ethylsulfonyl-4,4-dimethylpentane
CID 11148231
2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol
CID 79450281
3,3-dihydroxy-5-methylhexane-1-sulfonic acid
CID 170174250
2-cyclopropyl-5-ethylsulfonylpentan-2-ol
CID 65147052
5-ethylsulfonyl-2-methyl-1-(methylamino)pentan-2-ol
CID 66039843
1,1,1-trifluoro-6-methyl-4-(2-methylpropyl)heptan-4-ol
CID 114865192
2-(aminomethyl)-2-(2-ethylsulfonylethyl)-4-methylpentanoic acid
CID 106489134
5-ethylsulfonylpentan-1-ol
CID 62353355
6-ethyl-2-methyl-4-(2-methylpropyl)octan-4-ol
CID 114865537
1,6-bis(ethylsulfonyl)hexane
CID 54565943

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol?
The IUPAC name of 1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol (CID 114865370) is 1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol.
What is the SMILES notation for 1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol?
The canonical SMILES for 1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol is CCS(=O)(=O)CCCC(O)(CC(C)C)CC(C)C.
What is the InChIKey of 1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol?
The InChIKey is FCOHMZBZCGBTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3S/c1-6-18(16,17)9-7-8-14(15,10-12(2)3)11-13(4)5/h12-13,15H,6-11H2,1-5H3.
What are the key properties of 1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol?
1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol has a molecular weight of 278.46 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol is sourced from PubChem (CID 114865370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).