1-heptan-4-ylsulfonyl-4-(3-methylpentan-3-yloxy)cyclohexane

C19H38O3S — CID 130177476

IUPAC1-heptan-4-ylsulfonyl-4-(3-methylpentan-3-yloxy)cyclohexane
SMILESCCCC(CCC)S(=O)(=O)C1CCC(OC(C)(CC)CC)CC1
InChIInChI=1S/C19H38O3S/c1-6-10-17(11-7-2)23(20,21)18-14-12-16(13-15-18)22-19(5,8-3)9-4/h16-18H,6-15H2,1-5H3
InChIKeyVQLYRZAYVOTDPK-UHFFFAOYSA-N
MW346.58 g/mol
LogP5.28
Rot. Bonds10

About 1-heptan-4-ylsulfonyl-4-(3-methylpentan-3-yloxy)cyclohexane

1-heptan-4-ylsulfonyl-4-(3-methylpentan-3-yloxy)cyclohexane (PubChem CID 130177476) has the molecular formula C19H38O3S and a molecular weight of 346.58 g/mol. Its IUPAC name is 1-heptan-4-ylsulfonyl-4-(3-methylpentan-3-yloxy)cyclohexane.

Molecular Properties

Compound Name1-heptan-4-ylsulfonyl-4-(3-methylpentan-3-yloxy)cyclohexane
PubChem CID130177476
Molecular FormulaC19H38O3S
Molecular Weight346.58 g/mol
Exact Mass346.25
IUPAC Name1-heptan-4-ylsulfonyl-4-(3-methylpentan-3-yloxy)cyclohexane
SMILESCCCC(CCC)S(=O)(=O)C1CCC(OC(C)(CC)CC)CC1
InChIInChI=1S/C19H38O3S/c1-6-10-17(11-7-2)23(20,21)18-14-12-16(13-15-18)22-19(5,8-3)9-4/h16-18H,6-15H2,1-5H3
InChIKeyVQLYRZAYVOTDPK-UHFFFAOYSA-N
XLogP5.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.58
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-heptan-4-ylsulfonyl-4-(3-methylpentan-3-yloxy)cyclohexane?
The IUPAC name of 1-heptan-4-ylsulfonyl-4-(3-methylpentan-3-yloxy)cyclohexane (CID 130177476) is 1-heptan-4-ylsulfonyl-4-(3-methylpentan-3-yloxy)cyclohexane.
What is the SMILES notation for 1-heptan-4-ylsulfonyl-4-(3-methylpentan-3-yloxy)cyclohexane?
The canonical SMILES for 1-heptan-4-ylsulfonyl-4-(3-methylpentan-3-yloxy)cyclohexane is CCCC(CCC)S(=O)(=O)C1CCC(OC(C)(CC)CC)CC1.
What is the InChIKey of 1-heptan-4-ylsulfonyl-4-(3-methylpentan-3-yloxy)cyclohexane?
The InChIKey is VQLYRZAYVOTDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O3S/c1-6-10-17(11-7-2)23(20,21)18-14-12-16(13-15-18)22-19(5,8-3)9-4/h16-18H,6-15H2,1-5H3.
What are the key properties of 1-heptan-4-ylsulfonyl-4-(3-methylpentan-3-yloxy)cyclohexane?
1-heptan-4-ylsulfonyl-4-(3-methylpentan-3-yloxy)cyclohexane has a molecular weight of 346.58 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-4-ylsulfonyl-4-(3-methylpentan-3-yloxy)cyclohexane is sourced from PubChem (CID 130177476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).