4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol

C22H28O5S2 — CID 67174130

IUPAC4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol
SMILESCc1ccc(S(=O)(=O)CC2(CS(=O)(=O)c3ccc(C)cc3)CCC(O)CC2)cc1
InChIInChI=1S/C22H28O5S2/c1-17-3-7-20(8-4-17)28(24,25)15-22(13-11-19(23)12-14-22)16-29(26,27)21-9-5-18(2)6-10-21/h3-10,19,23H,11-16H2,1-2H3
InChIKeyDOLCRLLCNMJMNS-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.47
Rot. Bonds6

About 4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol

4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol (PubChem CID 67174130) has the molecular formula C22H28O5S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol
PubChem CID67174130
Molecular FormulaC22H28O5S2
Molecular Weight436.60 g/mol
Exact Mass436.14
IUPAC Name4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol
SMILESCc1ccc(S(=O)(=O)CC2(CS(=O)(=O)c3ccc(C)cc3)CCC(O)CC2)cc1
InChIInChI=1S/C22H28O5S2/c1-17-3-7-20(8-4-17)28(24,25)15-22(13-11-19(23)12-14-22)16-29(26,27)21-9-5-18(2)6-10-21/h3-10,19,23H,11-16H2,1-2H3
InChIKeyDOLCRLLCNMJMNS-UHFFFAOYSA-N
XLogP3.47
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol?
The IUPAC name of 4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol (CID 67174130) is 4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol.
What is the SMILES notation for 4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol?
The canonical SMILES for 4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol is Cc1ccc(S(=O)(=O)CC2(CS(=O)(=O)c3ccc(C)cc3)CCC(O)CC2)cc1.
What is the InChIKey of 4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol?
The InChIKey is DOLCRLLCNMJMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5S2/c1-17-3-7-20(8-4-17)28(24,25)15-22(13-11-19(23)12-14-22)16-29(26,27)21-9-5-18(2)6-10-21/h3-10,19,23H,11-16H2,1-2H3.
What are the key properties of 4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol?
4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol has a molecular weight of 436.60 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol is sourced from PubChem (CID 67174130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).