3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfonyl)phenol

C16H25NO4S — CID 59280865

IUPAC3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfonyl)phenol
SMILESNCCC(O)c1cc(O)cc(S(=O)(=O)CC2CCCCC2)c1
InChIInChI=1S/C16H25NO4S/c17-7-6-16(19)13-8-14(18)10-15(9-13)22(20,21)11-12-4-2-1-3-5-12/h8-10,12,16,18-19H,1-7,11,17H2
InChIKeyLHAQNUMKARUGKB-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.13
Rot. Bonds6

About 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfonyl)phenol

3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfonyl)phenol (PubChem CID 59280865) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfonyl)phenol.

Molecular Properties

Compound Name3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfonyl)phenol
PubChem CID59280865
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfonyl)phenol
SMILESNCCC(O)c1cc(O)cc(S(=O)(=O)CC2CCCCC2)c1
InChIInChI=1S/C16H25NO4S/c17-7-6-16(19)13-8-14(18)10-15(9-13)22(20,21)11-12-4-2-1-3-5-12/h8-10,12,16,18-19H,1-7,11,17H2
InChIKeyLHAQNUMKARUGKB-UHFFFAOYSA-N
XLogP2.13
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfonyl)phenol?
The IUPAC name of 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfonyl)phenol (CID 59280865) is 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfonyl)phenol.
What is the SMILES notation for 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfonyl)phenol?
The canonical SMILES for 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfonyl)phenol is NCCC(O)c1cc(O)cc(S(=O)(=O)CC2CCCCC2)c1.
What is the InChIKey of 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfonyl)phenol?
The InChIKey is LHAQNUMKARUGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c17-7-6-16(19)13-8-14(18)10-15(9-13)22(20,21)11-12-4-2-1-3-5-12/h8-10,12,16,18-19H,1-7,11,17H2.
What are the key properties of 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfonyl)phenol?
3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfonyl)phenol has a molecular weight of 327.45 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1-hydroxypropyl)-5-(cyclohexylmethylsulfonyl)phenol is sourced from PubChem (CID 59280865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).