1,1-bis(methylsulfonyl)cyclohexane

C8H16O4S2 — CID 786448

IUPAC1,1-bis(methylsulfonyl)cyclohexane
SMILESCS(=O)(=O)C1(S(C)(=O)=O)CCCCC1
InChIInChI=1S/C8H16O4S2/c1-13(9,10)8(14(2,11)12)6-4-3-5-7-8/h3-7H2,1-2H3
InChIKeyNGENJUXQDMQWLE-UHFFFAOYSA-N
MW240.35 g/mol
LogP0.74
Rot. Bonds2

About 1,1-bis(methylsulfonyl)cyclohexane

1,1-bis(methylsulfonyl)cyclohexane (PubChem CID 786448) has the molecular formula C8H16O4S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1,1-bis(methylsulfonyl)cyclohexane.

Molecular Properties

Compound Name1,1-bis(methylsulfonyl)cyclohexane
PubChem CID786448
Molecular FormulaC8H16O4S2
Molecular Weight240.35 g/mol
Exact Mass240.05
IUPAC Name1,1-bis(methylsulfonyl)cyclohexane
SMILESCS(=O)(=O)C1(S(C)(=O)=O)CCCCC1
InChIInChI=1S/C8H16O4S2/c1-13(9,10)8(14(2,11)12)6-4-3-5-7-8/h3-7H2,1-2H3
InChIKeyNGENJUXQDMQWLE-UHFFFAOYSA-N
XLogP0.74
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(methylsulfonyl)cyclohexane?
The IUPAC name of 1,1-bis(methylsulfonyl)cyclohexane (CID 786448) is 1,1-bis(methylsulfonyl)cyclohexane.
What is the SMILES notation for 1,1-bis(methylsulfonyl)cyclohexane?
The canonical SMILES for 1,1-bis(methylsulfonyl)cyclohexane is CS(=O)(=O)C1(S(C)(=O)=O)CCCCC1.
What is the InChIKey of 1,1-bis(methylsulfonyl)cyclohexane?
The InChIKey is NGENJUXQDMQWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S2/c1-13(9,10)8(14(2,11)12)6-4-3-5-7-8/h3-7H2,1-2H3.
What are the key properties of 1,1-bis(methylsulfonyl)cyclohexane?
1,1-bis(methylsulfonyl)cyclohexane has a molecular weight of 240.35 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(methylsulfonyl)cyclohexane is sourced from PubChem (CID 786448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).