1-(4-bromophenyl)-3-cyclohexyl-3-hydroxypropane-1-sulfonic acid

C15H21BrO4S — CID 139914843

IUPAC1-(4-bromophenyl)-3-cyclohexyl-3-hydroxypropane-1-sulfonic acid
SMILESO=S(=O)(O)C(CC(O)C1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrO4S/c16-13-8-6-12(7-9-13)15(21(18,19)20)10-14(17)11-4-2-1-3-5-11/h6-9,11,14-15,17H,1-5,10H2,(H,18,19,20)
InChIKeyAHQPTGPQEYRADI-UHFFFAOYSA-N
MW377.30 g/mol
LogP3.71
Rot. Bonds5

About 1-(4-bromophenyl)-3-cyclohexyl-3-hydroxypropane-1-sulfonic acid

1-(4-bromophenyl)-3-cyclohexyl-3-hydroxypropane-1-sulfonic acid (PubChem CID 139914843) has the molecular formula C15H21BrO4S and a molecular weight of 377.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-cyclohexyl-3-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-cyclohexyl-3-hydroxypropane-1-sulfonic acid
PubChem CID139914843
Molecular FormulaC15H21BrO4S
Molecular Weight377.30 g/mol
Exact Mass376.03
IUPAC Name1-(4-bromophenyl)-3-cyclohexyl-3-hydroxypropane-1-sulfonic acid
SMILESO=S(=O)(O)C(CC(O)C1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrO4S/c16-13-8-6-12(7-9-13)15(21(18,19)20)10-14(17)11-4-2-1-3-5-11/h6-9,11,14-15,17H,1-5,10H2,(H,18,19,20)
InChIKeyAHQPTGPQEYRADI-UHFFFAOYSA-N
XLogP3.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(2R)-2-cyclohexyl-2-hydroxyethyl]benzamide
CID 95292167
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1-bromo-4-(2-bromo-1-cyclohexylethyl)benzene
CID 82946371
2-cycloheptyl-2-hydroxyethanesulfonic acid
CID 115033560
2-cyclopentyl-2-hydroxyethanesulfonamide
CID 115019545
2-(5-bromo-2-pyridinyl)-1-cyclooctylethanol
CID 104800459
[(4-bromophenyl)-cyclohexylmethyl] acetate
CID 22503006
ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate
CID 124638237
[2-(4-bromophenyl)-1-chloroethyl]cyclooctane
CID 65020959
cyclohexyl(hydroxy)methanesulfonic acid
CID 24965327
2-(3-bromophenyl)sulfanyl-1-cycloheptylethanol
CID 82932372
2-(3-bromophenyl)-1-cycloheptylethanol
CID 63519836

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-cyclohexyl-3-hydroxypropane-1-sulfonic acid?
The IUPAC name of 1-(4-bromophenyl)-3-cyclohexyl-3-hydroxypropane-1-sulfonic acid (CID 139914843) is 1-(4-bromophenyl)-3-cyclohexyl-3-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 1-(4-bromophenyl)-3-cyclohexyl-3-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 1-(4-bromophenyl)-3-cyclohexyl-3-hydroxypropane-1-sulfonic acid is O=S(=O)(O)C(CC(O)C1CCCCC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-cyclohexyl-3-hydroxypropane-1-sulfonic acid?
The InChIKey is AHQPTGPQEYRADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO4S/c16-13-8-6-12(7-9-13)15(21(18,19)20)10-14(17)11-4-2-1-3-5-11/h6-9,11,14-15,17H,1-5,10H2,(H,18,19,20).
What are the key properties of 1-(4-bromophenyl)-3-cyclohexyl-3-hydroxypropane-1-sulfonic acid?
1-(4-bromophenyl)-3-cyclohexyl-3-hydroxypropane-1-sulfonic acid has a molecular weight of 377.30 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-cyclohexyl-3-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 139914843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).