trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol

C19H21FO5S2 — CID 135070507

IUPACtrans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)([C@@H]1CCCC[C@H]1O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21FO5S2/c20-19(17-13-7-8-14-18(17)21,26(22,23)15-9-3-1-4-10-15)27(24,25)16-11-5-2-6-12-16/h1-6,9-12,17-18,21H,7-8,13-14H2/t17-,18-/m1/s1
InChIKeyMMWRLWZZLXQHNZ-QZTJIDSGSA-N
MW412.50 g/mol
LogP3.11
Rot. Bonds5

About trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol

trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol (PubChem CID 135070507) has the molecular formula C19H21FO5S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol
PubChem CID135070507
Molecular FormulaC19H21FO5S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC Nametrans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)([C@@H]1CCCC[C@H]1O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21FO5S2/c20-19(17-13-7-8-14-18(17)21,26(22,23)15-9-3-1-4-10-15)27(24,25)16-11-5-2-6-12-16/h1-6,9-12,17-18,21H,7-8,13-14H2/t17-,18-/m1/s1
InChIKeyMMWRLWZZLXQHNZ-QZTJIDSGSA-N
XLogP3.11
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Fluoro-4,4-bis(phenylsulfonyl)-2-butanol
CID 16083399
(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol
CID 54762908
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol
CID 101481379
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol
CID 101483657
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 101483661
2,2-Bis(benzenesulfonyl)-2-fluoro-1-phenylethanol
CID 101783927
2,2-Bis(benzenesulfonyl)-1-cyclohexyl-2-fluoroethanol
CID 101783929
1,1-Bis(benzenesulfonyl)-1-fluoro-4-phenylbutan-2-ol
CID 101783932
1,1-Bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-ol
CID 101783933
Cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)methanol
CID 102358947
(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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol (CID 135070507) is trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol is O=S(=O)(c1ccccc1)C(F)([C@@H]1CCCC[C@H]1O)S(=O)(=O)c1ccccc1.
What is the InChIKey of trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol?
The InChIKey is MMWRLWZZLXQHNZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H21FO5S2/c20-19(17-13-7-8-14-18(17)21,26(22,23)15-9-3-1-4-10-15)27(24,25)16-11-5-2-6-12-16/h1-6,9-12,17-18,21H,7-8,13-14H2/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol?
trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol has a molecular weight of 412.50 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol is sourced from PubChem (CID 135070507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).