(2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid

C9H19NO4S — CID 7004982

IUPAC(2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@@H](O)CNC1CCCCC1
InChIInChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m0/s1
InChIKeyINEWUCPYEUEQTN-VIFPVBQESA-N
MW237.32 g/mol
LogP0.16
Rot. Bonds5

About (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid

(2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid (PubChem CID 7004982) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
PubChem CID7004982
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name(2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@@H](O)CNC1CCCCC1
InChIInChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m0/s1
InChIKeyINEWUCPYEUEQTN-VIFPVBQESA-N
XLogP0.16
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Capso
CID 2733480
Sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate
CID 25000353
3-(Cyclohexylamino)-2-hydroxypropane-1-sulfonate
CID 18786723
(2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
CID 7004984
(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate
CID 7004981
(2R)-3-(cyclohexylazaniumyl)-2-hydroxypropane-1-sulfonate
CID 7004983
4-(Cyclohexylamino)tetrahydrothiophene-3-ol 1,1-dioxide
CID 307375
2-(Cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
CID 9899508
3-(1-Hydroxyhexan-2-ylamino)propane-1-sulfonic acid
CID 11207180
CID 16219093
CID 16219093
1-(Cyclohexylamino)-3-hydroxypropane-2-sulfonic acid
CID 19389493
1-(Dodecylamino)-2-hydroxypropane-1-sulfonic acid
CID 19762073

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid (CID 7004982) is (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid is O=S(=O)(O)C[C@@H](O)CNC1CCCCC1.
What is the InChIKey of (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid?
The InChIKey is INEWUCPYEUEQTN-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m0/s1.
What are the key properties of (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid?
(2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid has a molecular weight of 237.32 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 7004982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).