3-(benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol

C15H11BrF4O3S — CID 122232693

IUPAC3-(benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)(F)C(F)(F)C(O)c1ccc(Br)cc1
InChIInChI=1S/C15H11BrF4O3S/c16-11-8-6-10(7-9-11)13(21)14(17,18)15(19,20)24(22,23)12-4-2-1-3-5-12/h1-9,13,21H
InChIKeyFDNONXZKXFMUAN-UHFFFAOYSA-N
MW427.21 g/mol
LogP4.18
Rot. Bonds5

About 3-(benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol

3-(benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol (PubChem CID 122232693) has the molecular formula C15H11BrF4O3S and a molecular weight of 427.21 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol
PubChem CID122232693
Molecular FormulaC15H11BrF4O3S
Molecular Weight427.21 g/mol
Exact Mass425.95
IUPAC Name3-(benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)(F)C(F)(F)C(O)c1ccc(Br)cc1
InChIInChI=1S/C15H11BrF4O3S/c16-11-8-6-10(7-9-11)13(21)14(17,18)15(19,20)24(22,23)12-4-2-1-3-5-12/h1-9,13,21H
InChIKeyFDNONXZKXFMUAN-UHFFFAOYSA-N
XLogP4.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.21
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-Difluoro-1-phenyl-2-phenylsulfonylethanol
CID 14291989
2-(Benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 12920544
2,2-Difluoro-1-(4-methylphenyl)-2-phenylsulfonylethanol
CID 14291991
(1R)-2-(benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 100972719
2-(Benzenesulfonyl)-2-fluoro-1-phenylethanol
CID 13460265
2-(Benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol
CID 13460268
(4-Bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)methanol
CID 101473311
2,2-Bis(benzenesulfonyl)-1-(4-bromophenyl)-2-fluoroethanol
CID 101783928
3-(Benzenesulfonyl)-2-fluoro-1-phenylhex-2-en-1-ol
CID 134853381
(R)-(4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)methanol
CID 134949318
(1S)-1-(4-bromophenyl)-2-[4-(pentafluoro-lambda6-sulfanyl)phenyl]ethanol
CID 135031379
(E)-1-(benzenesulfonyl)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol
CID 135060779

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol?
The IUPAC name of 3-(benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol (CID 122232693) is 3-(benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol?
The canonical SMILES for 3-(benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol is O=S(=O)(c1ccccc1)C(F)(F)C(F)(F)C(O)c1ccc(Br)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol?
The InChIKey is FDNONXZKXFMUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF4O3S/c16-11-8-6-10(7-9-11)13(21)14(17,18)15(19,20)24(22,23)12-4-2-1-3-5-12/h1-9,13,21H.
What are the key properties of 3-(benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol?
3-(benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol has a molecular weight of 427.21 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol is sourced from PubChem (CID 122232693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).