4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;ethanesulfonic acid

C18H31NO5S — CID 44517185

IUPAC4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;ethanesulfonic acid
SMILESCCS(=O)(=O)O.CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
InChIInChI=1S/C16H25NO2.C2H6O3S/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;1-2-6(3,4)5/h6-9,15,18-19H,3-5,10-12H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyQZFNNPSUVNSFHE-UHFFFAOYSA-N
MW373.52 g/mol
LogP2.63
Rot. Bonds5

About 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;ethanesulfonic acid

4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;ethanesulfonic acid (PubChem CID 44517185) has the molecular formula C18H31NO5S and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;ethanesulfonic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;ethanesulfonic acid
PubChem CID44517185
Molecular FormulaC18H31NO5S
Molecular Weight373.52 g/mol
Exact Mass373.19
IUPAC Name4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;ethanesulfonic acid
SMILESCCS(=O)(=O)O.CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
InChIInChI=1S/C16H25NO2.C2H6O3S/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;1-2-6(3,4)5/h6-9,15,18-19H,3-5,10-12H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyQZFNNPSUVNSFHE-UHFFFAOYSA-N
XLogP2.63
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;ethanesulfonic acid?
The IUPAC name of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;ethanesulfonic acid (CID 44517185) is 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;ethanesulfonic acid.
What is the SMILES notation for 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;ethanesulfonic acid?
The canonical SMILES for 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;ethanesulfonic acid is CCS(=O)(=O)O.CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.
What is the InChIKey of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;ethanesulfonic acid?
The InChIKey is QZFNNPSUVNSFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.C2H6O3S/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;1-2-6(3,4)5/h6-9,15,18-19H,3-5,10-12H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;ethanesulfonic acid?
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;ethanesulfonic acid has a molecular weight of 373.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;ethanesulfonic acid is sourced from PubChem (CID 44517185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).