(2S)-2-(tert-butylsulfonylmethyl)-3-cyclohexylpropanoic acid

C14H26O4S — CID 22879414

IUPAC(2S)-2-(tert-butylsulfonylmethyl)-3-cyclohexylpropanoic acid
SMILESCC(C)(C)S(=O)(=O)C[C@@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C14H26O4S/c1-14(2,3)19(17,18)10-12(13(15)16)9-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,15,16)/t12-/m1/s1
InChIKeyCZSKOWQVRGUTCR-GFCCVEGCSA-N
MW290.42 g/mol
LogP2.87
Rot. Bonds5

About (2S)-2-(tert-butylsulfonylmethyl)-3-cyclohexylpropanoic acid

(2S)-2-(tert-butylsulfonylmethyl)-3-cyclohexylpropanoic acid (PubChem CID 22879414) has the molecular formula C14H26O4S and a molecular weight of 290.42 g/mol. Its IUPAC name is (2S)-2-(tert-butylsulfonylmethyl)-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(tert-butylsulfonylmethyl)-3-cyclohexylpropanoic acid
PubChem CID22879414
Molecular FormulaC14H26O4S
Molecular Weight290.42 g/mol
Exact Mass290.16
IUPAC Name(2S)-2-(tert-butylsulfonylmethyl)-3-cyclohexylpropanoic acid
SMILESCC(C)(C)S(=O)(=O)C[C@@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C14H26O4S/c1-14(2,3)19(17,18)10-12(13(15)16)9-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,15,16)/t12-/m1/s1
InChIKeyCZSKOWQVRGUTCR-GFCCVEGCSA-N
XLogP2.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylsulfonylmethyl)-3-cyclohexylpropanoic acid?
The IUPAC name of (2S)-2-(tert-butylsulfonylmethyl)-3-cyclohexylpropanoic acid (CID 22879414) is (2S)-2-(tert-butylsulfonylmethyl)-3-cyclohexylpropanoic acid.
What is the SMILES notation for (2S)-2-(tert-butylsulfonylmethyl)-3-cyclohexylpropanoic acid?
The canonical SMILES for (2S)-2-(tert-butylsulfonylmethyl)-3-cyclohexylpropanoic acid is CC(C)(C)S(=O)(=O)C[C@@H](CC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(tert-butylsulfonylmethyl)-3-cyclohexylpropanoic acid?
The InChIKey is CZSKOWQVRGUTCR-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H26O4S/c1-14(2,3)19(17,18)10-12(13(15)16)9-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2S)-2-(tert-butylsulfonylmethyl)-3-cyclohexylpropanoic acid?
(2S)-2-(tert-butylsulfonylmethyl)-3-cyclohexylpropanoic acid has a molecular weight of 290.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylsulfonylmethyl)-3-cyclohexylpropanoic acid is sourced from PubChem (CID 22879414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).