1-propan-2-ylsulfonylhexane

C9H20O2S — CID 59079246

IUPAC1-propan-2-ylsulfonylhexane
SMILESCCCCCCS(=O)(=O)C(C)C
InChIInChI=1S/C9H20O2S/c1-4-5-6-7-8-12(10,11)9(2)3/h9H,4-8H2,1-3H3
InChIKeyPNDSPHVGYATGQS-UHFFFAOYSA-N
MW192.32 g/mol
LogP2.39
Rot. Bonds6

About 1-propan-2-ylsulfonylhexane

1-propan-2-ylsulfonylhexane (PubChem CID 59079246) has the molecular formula C9H20O2S and a molecular weight of 192.32 g/mol. Its IUPAC name is 1-propan-2-ylsulfonylhexane.

Molecular Properties

Compound Name1-propan-2-ylsulfonylhexane
PubChem CID59079246
Molecular FormulaC9H20O2S
Molecular Weight192.32 g/mol
Exact Mass192.12
IUPAC Name1-propan-2-ylsulfonylhexane
SMILESCCCCCCS(=O)(=O)C(C)C
InChIInChI=1S/C9H20O2S/c1-4-5-6-7-8-12(10,11)9(2)3/h9H,4-8H2,1-3H3
InChIKeyPNDSPHVGYATGQS-UHFFFAOYSA-N
XLogP2.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 106732205
1-pentan-3-ylsulfonyldodecane
CID 90977253
1-butan-2-ylsulfonylpentane
CID 159645630
1-chloro-5-propan-2-ylsulfonylpentane
CID 60872499
1-[bis(methylsulfonyl)methylsulfonyl]octadecane
CID 153470196
2-octadecylsulfonylpropanoic acid
CID 22623737
2-octylsulfonylpropanoate
CID 57360053
3-pentylsulfonylbutan-2-amine
CID 107758703
3-undecylsulfonyldecan-2-ol
CID 173314818
3-methyl-2-nonylsulfonylbutanoic acid
CID 82182851
3-propan-2-ylsulfonyl-N-propylpropan-1-amine
CID 64675616
2,3-bis(octylsulfonyl)butanedioic acid
CID 140975945

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfonylhexane?
The IUPAC name of 1-propan-2-ylsulfonylhexane (CID 59079246) is 1-propan-2-ylsulfonylhexane.
What is the SMILES notation for 1-propan-2-ylsulfonylhexane?
The canonical SMILES for 1-propan-2-ylsulfonylhexane is CCCCCCS(=O)(=O)C(C)C.
What is the InChIKey of 1-propan-2-ylsulfonylhexane?
The InChIKey is PNDSPHVGYATGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2S/c1-4-5-6-7-8-12(10,11)9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 1-propan-2-ylsulfonylhexane?
1-propan-2-ylsulfonylhexane has a molecular weight of 192.32 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfonylhexane is sourced from PubChem (CID 59079246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).