methyl (1R,3R,5S)-3-(4-bromophenyl)sulfonyloxy-5-hydroxycyclohexane-1-carboxylate

C14H17BrO6S — CID 91101283

IUPACmethyl (1R,3R,5S)-3-(4-bromophenyl)sulfonyloxy-5-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)C[C@H](OS(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H17BrO6S/c1-20-14(17)9-6-11(16)8-12(7-9)21-22(18,19)13-4-2-10(15)3-5-13/h2-5,9,11-12,16H,6-8H2,1H3/t9-,11+,12-/m1/s1
InChIKeyVPKBHSIOHKNSIW-ADEWGFFLSA-N
MW393.26 g/mol
LogP1.86
Rot. Bonds4

About methyl (1R,3R,5S)-3-(4-bromophenyl)sulfonyloxy-5-hydroxycyclohexane-1-carboxylate

methyl (1R,3R,5S)-3-(4-bromophenyl)sulfonyloxy-5-hydroxycyclohexane-1-carboxylate (PubChem CID 91101283) has the molecular formula C14H17BrO6S and a molecular weight of 393.26 g/mol. Its IUPAC name is methyl (1R,3R,5S)-3-(4-bromophenyl)sulfonyloxy-5-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,5S)-3-(4-bromophenyl)sulfonyloxy-5-hydroxycyclohexane-1-carboxylate
PubChem CID91101283
Molecular FormulaC14H17BrO6S
Molecular Weight393.26 g/mol
Exact Mass391.99
IUPAC Namemethyl (1R,3R,5S)-3-(4-bromophenyl)sulfonyloxy-5-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)C[C@H](OS(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H17BrO6S/c1-20-14(17)9-6-11(16)8-12(7-9)21-22(18,19)13-4-2-10(15)3-5-13/h2-5,9,11-12,16H,6-8H2,1H3/t9-,11+,12-/m1/s1
InChIKeyVPKBHSIOHKNSIW-ADEWGFFLSA-N
XLogP1.86
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,5S)-3-(4-bromophenyl)sulfonyloxy-5-hydroxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3R,5S)-3-(4-bromophenyl)sulfonyloxy-5-hydroxycyclohexane-1-carboxylate (CID 91101283) is methyl (1R,3R,5S)-3-(4-bromophenyl)sulfonyloxy-5-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,5S)-3-(4-bromophenyl)sulfonyloxy-5-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,5S)-3-(4-bromophenyl)sulfonyloxy-5-hydroxycyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@H](O)C[C@H](OS(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of methyl (1R,3R,5S)-3-(4-bromophenyl)sulfonyloxy-5-hydroxycyclohexane-1-carboxylate?
The InChIKey is VPKBHSIOHKNSIW-ADEWGFFLSA-N. The full InChI is InChI=1S/C14H17BrO6S/c1-20-14(17)9-6-11(16)8-12(7-9)21-22(18,19)13-4-2-10(15)3-5-13/h2-5,9,11-12,16H,6-8H2,1H3/t9-,11+,12-/m1/s1.
What are the key properties of methyl (1R,3R,5S)-3-(4-bromophenyl)sulfonyloxy-5-hydroxycyclohexane-1-carboxylate?
methyl (1R,3R,5S)-3-(4-bromophenyl)sulfonyloxy-5-hydroxycyclohexane-1-carboxylate has a molecular weight of 393.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,5S)-3-(4-bromophenyl)sulfonyloxy-5-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 91101283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).