(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol

C19H23FO5S2 — CID 101483657

IUPAC(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol
SMILESCCC[C@H](CCO)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H23FO5S2/c1-2-9-16(14-15-21)19(20,26(22,23)17-10-5-3-6-11-17)27(24,25)18-12-7-4-8-13-18/h3-8,10-13,16,21H,2,9,14-15H2,1H3/t16-/m1/s1
InChIKeyDETKYCYPTDKENU-MRXNPFEDSA-N
MW414.52 g/mol
LogP3.36
Rot. Bonds9

About (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol

(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol (PubChem CID 101483657) has the molecular formula C19H23FO5S2 and a molecular weight of 414.52 g/mol. Its IUPAC name is (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol.

Molecular Properties

Compound Name(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol
PubChem CID101483657
Molecular FormulaC19H23FO5S2
Molecular Weight414.52 g/mol
Exact Mass414.10
IUPAC Name(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol
SMILESCCC[C@H](CCO)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H23FO5S2/c1-2-9-16(14-15-21)19(20,26(22,23)17-10-5-3-6-11-17)27(24,25)18-12-7-4-8-13-18/h3-8,10-13,16,21H,2,9,14-15H2,1H3/t16-/m1/s1
InChIKeyDETKYCYPTDKENU-MRXNPFEDSA-N
XLogP3.36
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Fluoro-4,4-bis(phenylsulfonyl)-2-butanol
CID 16083399
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol
CID 101481379
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
(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
(Z)-5-cyclohexyl-5-(4-fluorophenyl)sulfonylpent-3-en-1-ol
CID 134968160
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid
CID 135019281

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol?
The IUPAC name of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol (CID 101483657) is (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol.
What is the SMILES notation for (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol?
The canonical SMILES for (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol is CCC[C@H](CCO)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol?
The InChIKey is DETKYCYPTDKENU-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23FO5S2/c1-2-9-16(14-15-21)19(20,26(22,23)17-10-5-3-6-11-17)27(24,25)18-12-7-4-8-13-18/h3-8,10-13,16,21H,2,9,14-15H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol?
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol has a molecular weight of 414.52 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol is sourced from PubChem (CID 101483657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).