(2S)-3-[2-[(3S,5R)-3,5-dimethylcyclohexyl]ethylsulfonyl]propane-1,2-diol

C13H26O4S — CID 99107506

IUPAC(2S)-3-[2-[(3S,5R)-3,5-dimethylcyclohexyl]ethylsulfonyl]propane-1,2-diol
SMILESC[C@@H]1CC(CCS(=O)(=O)C[C@@H](O)CO)C[C@H](C)C1
InChIInChI=1S/C13H26O4S/c1-10-5-11(2)7-12(6-10)3-4-18(16,17)9-13(15)8-14/h10-15H,3-9H2,1-2H3/t10-,11+,12?,13-/m0/s1
InChIKeyLALSSOGZDHJHPZ-HNGCFSAESA-N
MW278.41 g/mol
LogP1.22
Rot. Bonds6

About (2S)-3-[2-[(3S,5R)-3,5-dimethylcyclohexyl]ethylsulfonyl]propane-1,2-diol

(2S)-3-[2-[(3S,5R)-3,5-dimethylcyclohexyl]ethylsulfonyl]propane-1,2-diol (PubChem CID 99107506) has the molecular formula C13H26O4S and a molecular weight of 278.41 g/mol. Its IUPAC name is (2S)-3-[2-[(3S,5R)-3,5-dimethylcyclohexyl]ethylsulfonyl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[2-[(3S,5R)-3,5-dimethylcyclohexyl]ethylsulfonyl]propane-1,2-diol
PubChem CID99107506
Molecular FormulaC13H26O4S
Molecular Weight278.41 g/mol
Exact Mass278.16
IUPAC Name(2S)-3-[2-[(3S,5R)-3,5-dimethylcyclohexyl]ethylsulfonyl]propane-1,2-diol
SMILESC[C@@H]1CC(CCS(=O)(=O)C[C@@H](O)CO)C[C@H](C)C1
InChIInChI=1S/C13H26O4S/c1-10-5-11(2)7-12(6-10)3-4-18(16,17)9-13(15)8-14/h10-15H,3-9H2,1-2H3/t10-,11+,12?,13-/m0/s1
InChIKeyLALSSOGZDHJHPZ-HNGCFSAESA-N
XLogP1.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[(3S,5R)-3,5-dimethylcyclohexyl]ethylsulfonyl]propane-1,2-diol?
The IUPAC name of (2S)-3-[2-[(3S,5R)-3,5-dimethylcyclohexyl]ethylsulfonyl]propane-1,2-diol (CID 99107506) is (2S)-3-[2-[(3S,5R)-3,5-dimethylcyclohexyl]ethylsulfonyl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[2-[(3S,5R)-3,5-dimethylcyclohexyl]ethylsulfonyl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[2-[(3S,5R)-3,5-dimethylcyclohexyl]ethylsulfonyl]propane-1,2-diol is C[C@@H]1CC(CCS(=O)(=O)C[C@@H](O)CO)C[C@H](C)C1.
What is the InChIKey of (2S)-3-[2-[(3S,5R)-3,5-dimethylcyclohexyl]ethylsulfonyl]propane-1,2-diol?
The InChIKey is LALSSOGZDHJHPZ-HNGCFSAESA-N. The full InChI is InChI=1S/C13H26O4S/c1-10-5-11(2)7-12(6-10)3-4-18(16,17)9-13(15)8-14/h10-15H,3-9H2,1-2H3/t10-,11+,12?,13-/m0/s1.
What are the key properties of (2S)-3-[2-[(3S,5R)-3,5-dimethylcyclohexyl]ethylsulfonyl]propane-1,2-diol?
(2S)-3-[2-[(3S,5R)-3,5-dimethylcyclohexyl]ethylsulfonyl]propane-1,2-diol has a molecular weight of 278.41 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[(3S,5R)-3,5-dimethylcyclohexyl]ethylsulfonyl]propane-1,2-diol is sourced from PubChem (CID 99107506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).