[4,4-bis(benzenesulfonyl)-2-methylcyclopentyl]methanol

C19H22O5S2 — CID 45101684

IUPAC[4,4-bis(benzenesulfonyl)-2-methylcyclopentyl]methanol
SMILESCC1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1CO
InChIInChI=1S/C19H22O5S2/c1-15-12-19(13-16(15)14-20,25(21,22)17-8-4-2-5-9-17)26(23,24)18-10-6-3-7-11-18/h2-11,15-16,20H,12-14H2,1H3
InChIKeyGBXYPZVVGRISIL-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.67
Rot. Bonds5

About [4,4-bis(benzenesulfonyl)-2-methylcyclopentyl]methanol

[4,4-bis(benzenesulfonyl)-2-methylcyclopentyl]methanol (PubChem CID 45101684) has the molecular formula C19H22O5S2 and a molecular weight of 394.51 g/mol. Its IUPAC name is [4,4-bis(benzenesulfonyl)-2-methylcyclopentyl]methanol.

Molecular Properties

Compound Name[4,4-bis(benzenesulfonyl)-2-methylcyclopentyl]methanol
PubChem CID45101684
Molecular FormulaC19H22O5S2
Molecular Weight394.51 g/mol
Exact Mass394.09
IUPAC Name[4,4-bis(benzenesulfonyl)-2-methylcyclopentyl]methanol
SMILESCC1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1CO
InChIInChI=1S/C19H22O5S2/c1-15-12-19(13-16(15)14-20,25(21,22)17-8-4-2-5-9-17)26(23,24)18-10-6-3-7-11-18/h2-11,15-16,20H,12-14H2,1H3
InChIKeyGBXYPZVVGRISIL-UHFFFAOYSA-N
XLogP2.67
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol
CID 101481379
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol
CID 101483657
2,2-Bis(benzenesulfonyl)-1-cyclohexyl-2-fluoroethanol
CID 101783929
(2R,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134960853
(2R,3R)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961152
(2S,3R)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961153
(2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961280
trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol
CID 135070507
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-ol
CID 135070954
(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
CID 134931126
(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol
CID 88882116
4,4-Bis(benzenesulfonyl)-4-fluoro-3-methylbutan-1-ol
CID 140119070

Frequently Asked Questions

What is the IUPAC name of [4,4-bis(benzenesulfonyl)-2-methylcyclopentyl]methanol?
The IUPAC name of [4,4-bis(benzenesulfonyl)-2-methylcyclopentyl]methanol (CID 45101684) is [4,4-bis(benzenesulfonyl)-2-methylcyclopentyl]methanol.
What is the SMILES notation for [4,4-bis(benzenesulfonyl)-2-methylcyclopentyl]methanol?
The canonical SMILES for [4,4-bis(benzenesulfonyl)-2-methylcyclopentyl]methanol is CC1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1CO.
What is the InChIKey of [4,4-bis(benzenesulfonyl)-2-methylcyclopentyl]methanol?
The InChIKey is GBXYPZVVGRISIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5S2/c1-15-12-19(13-16(15)14-20,25(21,22)17-8-4-2-5-9-17)26(23,24)18-10-6-3-7-11-18/h2-11,15-16,20H,12-14H2,1H3.
What are the key properties of [4,4-bis(benzenesulfonyl)-2-methylcyclopentyl]methanol?
[4,4-bis(benzenesulfonyl)-2-methylcyclopentyl]methanol has a molecular weight of 394.51 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis(benzenesulfonyl)-2-methylcyclopentyl]methanol is sourced from PubChem (CID 45101684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).