[(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate

C18H23FO5S2 — CID 139752776

IUPAC[(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OS(CCO)(CCO)Cc2ccccc2F)cc1
InChIInChI=1S/C18H23FO5S2/c1-15-6-8-17(9-7-15)26(22,23)24-25(12-10-20,13-11-21)14-16-4-2-3-5-18(16)19/h2-9,20-21H,10-14H2,1H3
InChIKeyMKHZCPBQFNQUFD-UHFFFAOYSA-N
MW402.51 g/mol
LogP2.74
Rot. Bonds9

About [(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate

[(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 139752776) has the molecular formula C18H23FO5S2 and a molecular weight of 402.51 g/mol. Its IUPAC name is [(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID139752776
Molecular FormulaC18H23FO5S2
Molecular Weight402.51 g/mol
Exact Mass402.10
IUPAC Name[(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OS(CCO)(CCO)Cc2ccccc2F)cc1
InChIInChI=1S/C18H23FO5S2/c1-15-6-8-17(9-7-15)26(22,23)24-25(12-10-20,13-11-21)14-16-4-2-3-5-18(16)19/h2-9,20-21H,10-14H2,1H3
InChIKeyMKHZCPBQFNQUFD-UHFFFAOYSA-N
XLogP2.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[bis(2-hydroxyethyl)-[(4-methylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139752908
[bis(2-hydroxyethyl)-[(4-methylsulfinylphenyl)methyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139752927
[tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate
CID 87460415
1-fluoro-2-(propylsulfonylmethyl)benzene
CID 18337004
1-fluoro-2-[(4-fluorophenyl)sulfonylmethyl]benzene
CID 60777072
(4-methylphenyl)sulfonyl sulfate
CID 23103740
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
1-(2-fluorophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]methanesulfonamide
CID 93487203
3-[(2-fluorophenyl)methoxy]-1-(4-methylphenyl)sulfonylazetidine
CID 46354311
(2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate
CID 1262511
N-[(2-fluorophenyl)methyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 53279394
CID 172832432
CID 172832432

Frequently Asked Questions

What is the IUPAC name of [(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 139752776) is [(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OS(CCO)(CCO)Cc2ccccc2F)cc1.
What is the InChIKey of [(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is MKHZCPBQFNQUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO5S2/c1-15-6-8-17(9-7-15)26(22,23)24-25(12-10-20,13-11-21)14-16-4-2-3-5-18(16)19/h2-9,20-21H,10-14H2,1H3.
What are the key properties of [(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
[(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 402.51 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139752776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).