(2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid

C13H22O7S — CID 130274775

IUPAC(2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid
SMILESCOC(=O)C(CC1CCCCC1)C[C@@H](C(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H22O7S/c1-20-13(16)10(7-9-5-3-2-4-6-9)8-11(12(14)15)21(17,18)19/h9-11H,2-8H2,1H3,(H,14,15)(H,17,18,19)/t10?,11-/m0/s1
InChIKeyUOWYUJWNMSIEJA-DTIOYNMSSA-N
MW322.38 g/mol
LogP1.48
Rot. Bonds7

About (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid

(2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid (PubChem CID 130274775) has the molecular formula C13H22O7S and a molecular weight of 322.38 g/mol. Its IUPAC name is (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid.

Molecular Properties

Compound Name(2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid
PubChem CID130274775
Molecular FormulaC13H22O7S
Molecular Weight322.38 g/mol
Exact Mass322.11
IUPAC Name(2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid
SMILESCOC(=O)C(CC1CCCCC1)C[C@@H](C(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H22O7S/c1-20-13(16)10(7-9-5-3-2-4-6-9)8-11(12(14)15)21(17,18)19/h9-11H,2-8H2,1H3,(H,14,15)(H,17,18,19)/t10?,11-/m0/s1
InChIKeyUOWYUJWNMSIEJA-DTIOYNMSSA-N
XLogP1.48
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.48
H-Bond Donors ≤ 52
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 (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid?
The IUPAC name of (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid (CID 130274775) is (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid.
What is the SMILES notation for (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid?
The canonical SMILES for (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid is COC(=O)C(CC1CCCCC1)C[C@@H](C(=O)O)S(=O)(=O)O.
What is the InChIKey of (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid?
The InChIKey is UOWYUJWNMSIEJA-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H22O7S/c1-20-13(16)10(7-9-5-3-2-4-6-9)8-11(12(14)15)21(17,18)19/h9-11H,2-8H2,1H3,(H,14,15)(H,17,18,19)/t10?,11-/m0/s1.
What are the key properties of (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid?
(2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid has a molecular weight of 322.38 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid is sourced from PubChem (CID 130274775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).