(3,4-dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone

C31H48O3S — CID 163898795

IUPAC(3,4-dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone
SMILESCc1cc(S(=O)(=O)C2CCC(C)C(C)C2)ccc1C1CCC(C(=O)C2CCC(C)C(C)C2)CC1C
InChIInChI=1S/C31H48O3S/c1-19-7-9-25(15-21(19)3)31(32)26-10-13-29(23(5)16-26)30-14-12-28(18-24(30)6)35(33,34)27-11-8-20(2)22(4)17-27/h12,14,18-23,25-27,29H,7-11,13,15-17H2,1-6H3
InChIKeyQHZIUAMBTCYREB-UHFFFAOYSA-N
MW500.79 g/mol
LogP7.75
Rot. Bonds5

About (3,4-dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone

(3,4-dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone (PubChem CID 163898795) has the molecular formula C31H48O3S and a molecular weight of 500.79 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone
PubChem CID163898795
Molecular FormulaC31H48O3S
Molecular Weight500.79 g/mol
Exact Mass500.33
IUPAC Name(3,4-dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone
SMILESCc1cc(S(=O)(=O)C2CCC(C)C(C)C2)ccc1C1CCC(C(=O)C2CCC(C)C(C)C2)CC1C
InChIInChI=1S/C31H48O3S/c1-19-7-9-25(15-21(19)3)31(32)26-10-13-29(23(5)16-26)30-14-12-28(18-24(30)6)35(33,34)27-11-8-20(2)22(4)17-27/h12,14,18-23,25-27,29H,7-11,13,15-17H2,1-6H3
InChIKeyQHZIUAMBTCYREB-UHFFFAOYSA-N
XLogP7.75
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.79
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone?
The IUPAC name of (3,4-dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone (CID 163898795) is (3,4-dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone.
What is the SMILES notation for (3,4-dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone?
The canonical SMILES for (3,4-dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone is Cc1cc(S(=O)(=O)C2CCC(C)C(C)C2)ccc1C1CCC(C(=O)C2CCC(C)C(C)C2)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone?
The InChIKey is QHZIUAMBTCYREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O3S/c1-19-7-9-25(15-21(19)3)31(32)26-10-13-29(23(5)16-26)30-14-12-28(18-24(30)6)35(33,34)27-11-8-20(2)22(4)17-27/h12,14,18-23,25-27,29H,7-11,13,15-17H2,1-6H3.
What are the key properties of (3,4-dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone?
(3,4-dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone has a molecular weight of 500.79 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone is sourced from PubChem (CID 163898795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).