1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid

C16H30O5S2 — CID 139523819

IUPAC1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid
SMILESCS(=O)(=O)C(CC1CCCCC1)(CC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C16H30O5S2/c1-22(17,18)16(23(19,20)21,12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15/h14-15H,2-13H2,1H3,(H,19,20,21)
InChIKeyDBWREGVYMQAKQN-UHFFFAOYSA-N
MW366.55 g/mol
LogP3.56
Rot. Bonds6

About 1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid

1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid (PubChem CID 139523819) has the molecular formula C16H30O5S2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid.

Molecular Properties

Compound Name1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid
PubChem CID139523819
Molecular FormulaC16H30O5S2
Molecular Weight366.55 g/mol
Exact Mass366.15
IUPAC Name1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid
SMILESCS(=O)(=O)C(CC1CCCCC1)(CC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C16H30O5S2/c1-22(17,18)16(23(19,20)21,12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15/h14-15H,2-13H2,1H3,(H,19,20,21)
InChIKeyDBWREGVYMQAKQN-UHFFFAOYSA-N
XLogP3.56
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid?
The IUPAC name of 1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid (CID 139523819) is 1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid.
What is the SMILES notation for 1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid?
The canonical SMILES for 1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid is CS(=O)(=O)C(CC1CCCCC1)(CC1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid?
The InChIKey is DBWREGVYMQAKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5S2/c1-22(17,18)16(23(19,20)21,12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15/h14-15H,2-13H2,1H3,(H,19,20,21).
What are the key properties of 1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid?
1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid has a molecular weight of 366.55 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid is sourced from PubChem (CID 139523819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).