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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Related Compounds

spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
CID 165035679
4-(hydroxymethyl)-4-[(4-methylphenyl)methyl]cyclohexan-1-ol
CID 112745441
1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161145350
(1S,2R,4S,6S)-2-ethyl-6-methyl-1-[(4-methylphenyl)sulfonylmethyl]cyclohexane-1,4-diol
CID 12037360
1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol
CID 123159531
cis-ethyl (1S,3S)-3-hydroxy-1-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 102000987
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
4-hydroxy-1-[(4-methylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 112745348
(4-hydroxycyclohexyl)-trimethylazanium;4-methylbenzenesulfonic acid
CID 88663235
1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
CID 748157
4-hydroxy-1-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 83714976
(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate
CID 157205291

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).