[(2R,3R)-4-(4-bromophenyl)sulfonyl-3-fluoro-2-(1-iodoethoxy)cyclohexyl]methanol

C15H19BrFIO4S — CID 139483240

IUPAC[(2R,3R)-4-(4-bromophenyl)sulfonyl-3-fluoro-2-(1-iodoethoxy)cyclohexyl]methanol
SMILESCC(I)O[C@@H]1C(CO)CCC(S(=O)(=O)c2ccc(Br)cc2)[C@@H]1F
InChIInChI=1S/C15H19BrFIO4S/c1-9(18)22-15-10(8-19)2-7-13(14(15)17)23(20,21)12-5-3-11(16)4-6-12/h3-6,9-10,13-15,19H,2,7-8H2,1H3/t9?,10?,13?,14-,15+/m0/s1
InChIKeyWHHHYHSBNVZEDU-ONOGLOBGSA-N
MW521.19 g/mol
LogP3.50
Rot. Bonds5

About [(2R,3R)-4-(4-bromophenyl)sulfonyl-3-fluoro-2-(1-iodoethoxy)cyclohexyl]methanol

[(2R,3R)-4-(4-bromophenyl)sulfonyl-3-fluoro-2-(1-iodoethoxy)cyclohexyl]methanol (PubChem CID 139483240) has the molecular formula C15H19BrFIO4S and a molecular weight of 521.19 g/mol. Its IUPAC name is [(2R,3R)-4-(4-bromophenyl)sulfonyl-3-fluoro-2-(1-iodoethoxy)cyclohexyl]methanol.

Molecular Properties

Compound Name[(2R,3R)-4-(4-bromophenyl)sulfonyl-3-fluoro-2-(1-iodoethoxy)cyclohexyl]methanol
PubChem CID139483240
Molecular FormulaC15H19BrFIO4S
Molecular Weight521.19 g/mol
Exact Mass519.92
IUPAC Name[(2R,3R)-4-(4-bromophenyl)sulfonyl-3-fluoro-2-(1-iodoethoxy)cyclohexyl]methanol
SMILESCC(I)O[C@@H]1C(CO)CCC(S(=O)(=O)c2ccc(Br)cc2)[C@@H]1F
InChIInChI=1S/C15H19BrFIO4S/c1-9(18)22-15-10(8-19)2-7-13(14(15)17)23(20,21)12-5-3-11(16)4-6-12/h3-6,9-10,13-15,19H,2,7-8H2,1H3/t9?,10?,13?,14-,15+/m0/s1
InChIKeyWHHHYHSBNVZEDU-ONOGLOBGSA-N
XLogP3.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.19
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-4-(4-bromophenyl)sulfonyl-3-fluoro-2-(1-iodoethoxy)cyclohexyl]methanol?
The IUPAC name of [(2R,3R)-4-(4-bromophenyl)sulfonyl-3-fluoro-2-(1-iodoethoxy)cyclohexyl]methanol (CID 139483240) is [(2R,3R)-4-(4-bromophenyl)sulfonyl-3-fluoro-2-(1-iodoethoxy)cyclohexyl]methanol.
What is the SMILES notation for [(2R,3R)-4-(4-bromophenyl)sulfonyl-3-fluoro-2-(1-iodoethoxy)cyclohexyl]methanol?
The canonical SMILES for [(2R,3R)-4-(4-bromophenyl)sulfonyl-3-fluoro-2-(1-iodoethoxy)cyclohexyl]methanol is CC(I)O[C@@H]1C(CO)CCC(S(=O)(=O)c2ccc(Br)cc2)[C@@H]1F.
What is the InChIKey of [(2R,3R)-4-(4-bromophenyl)sulfonyl-3-fluoro-2-(1-iodoethoxy)cyclohexyl]methanol?
The InChIKey is WHHHYHSBNVZEDU-ONOGLOBGSA-N. The full InChI is InChI=1S/C15H19BrFIO4S/c1-9(18)22-15-10(8-19)2-7-13(14(15)17)23(20,21)12-5-3-11(16)4-6-12/h3-6,9-10,13-15,19H,2,7-8H2,1H3/t9?,10?,13?,14-,15+/m0/s1.
What are the key properties of [(2R,3R)-4-(4-bromophenyl)sulfonyl-3-fluoro-2-(1-iodoethoxy)cyclohexyl]methanol?
[(2R,3R)-4-(4-bromophenyl)sulfonyl-3-fluoro-2-(1-iodoethoxy)cyclohexyl]methanol has a molecular weight of 521.19 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4-(4-bromophenyl)sulfonyl-3-fluoro-2-(1-iodoethoxy)cyclohexyl]methanol is sourced from PubChem (CID 139483240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).