4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane

C18H38O2S — CID 141263756

IUPAC4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane
SMILESCCCC(CCC)C(C)S(=O)(=O)C(C)C(CCC)CCC
InChIInChI=1S/C18H38O2S/c1-7-11-17(12-8-2)15(5)21(19,20)16(6)18(13-9-3)14-10-4/h15-18H,7-14H2,1-6H3
InChIKeyCNIFXNAKVRRLMX-UHFFFAOYSA-N
MW318.57 g/mol
LogP5.61
Rot. Bonds12

About 4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane

4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane (PubChem CID 141263756) has the molecular formula C18H38O2S and a molecular weight of 318.57 g/mol. Its IUPAC name is 4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane.

Molecular Properties

Compound Name4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane
PubChem CID141263756
Molecular FormulaC18H38O2S
Molecular Weight318.57 g/mol
Exact Mass318.26
IUPAC Name4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane
SMILESCCCC(CCC)C(C)S(=O)(=O)C(C)C(CCC)CCC
InChIInChI=1S/C18H38O2S/c1-7-11-17(12-8-2)15(5)21(19,20)16(6)18(13-9-3)14-10-4/h15-18H,7-14H2,1-6H3
InChIKeyCNIFXNAKVRRLMX-UHFFFAOYSA-N
XLogP5.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.57
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-(3-methylheptan-2-ylsulfonyl)heptane
CID 141263749
6-(1-methylsulfonylethyl)non-1-ene
CID 89023044
2-ethylsulfonylhexane-3-thiol
CID 91271388
4-butan-2-ylsulfonylheptane
CID 140508909
1-chloro-1-(1-chlorobutylsulfonyl)butane
CID 88536433
4,5-diethyloctane
CID 519254
2,5-dimethyl-4-propyloctane
CID 57491236
3-methyl-2-propylhexan-1-amine
CID 89026240
(3R)-3-ethyl-2-methylhexane
CID 59954424
1-ethylsulfonyl-3-methylhexane
CID 150377536
4-ethyl-2-methylheptane-3-thiol
CID 123793265
6-ethyl-2,5-dimethylnonane
CID 54499682

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane?
The IUPAC name of 4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane (CID 141263756) is 4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane.
What is the SMILES notation for 4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane?
The canonical SMILES for 4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane is CCCC(CCC)C(C)S(=O)(=O)C(C)C(CCC)CCC.
What is the InChIKey of 4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane?
The InChIKey is CNIFXNAKVRRLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2S/c1-7-11-17(12-8-2)15(5)21(19,20)16(6)18(13-9-3)14-10-4/h15-18H,7-14H2,1-6H3.
What are the key properties of 4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane?
4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane has a molecular weight of 318.57 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane is sourced from PubChem (CID 141263756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).