(1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol

C14H21ClO4S — CID 106726351

IUPAC(1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol
SMILESC[C@H](O)c1ccc(OCCS(=O)(=O)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C14H21ClO4S/c1-10(16)11-5-6-13(12(15)9-11)19-7-8-20(17,18)14(2,3)4/h5-6,9-10,16H,7-8H2,1-4H3/t10-/m0/s1
InChIKeyMQRMGJGKTXHKLA-JTQLQIEISA-N
MW320.84 g/mol
LogP2.99
Rot. Bonds5

About (1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol

(1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol (PubChem CID 106726351) has the molecular formula C14H21ClO4S and a molecular weight of 320.84 g/mol. Its IUPAC name is (1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol
PubChem CID106726351
Molecular FormulaC14H21ClO4S
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC Name(1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol
SMILESC[C@H](O)c1ccc(OCCS(=O)(=O)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C14H21ClO4S/c1-10(16)11-5-6-13(12(15)9-11)19-7-8-20(17,18)14(2,3)4/h5-6,9-10,16H,7-8H2,1-4H3/t10-/m0/s1
InChIKeyMQRMGJGKTXHKLA-JTQLQIEISA-N
XLogP2.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine
CID 106722525
(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-methoxyphenyl]ethanol
CID 106726236
1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene
CID 106726569
1-(4-butoxy-3-chlorophenyl)ethanol
CID 91632940
(1R)-1-[3-(2-tert-butylsulfonylethoxy)phenyl]ethanol
CID 106726253
4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide
CID 106726844
1-(3-chloro-4-ethoxyphenyl)ethanol
CID 82076442
(1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol
CID 104863661
1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine
CID 106722489
(1S)-1-[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanol
CID 103410329
1-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]-N-methylethanamine
CID 106722519
4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid
CID 107673941

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol?
The IUPAC name of (1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol (CID 106726351) is (1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol is C[C@H](O)c1ccc(OCCS(=O)(=O)C(C)(C)C)c(Cl)c1.
What is the InChIKey of (1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol?
The InChIKey is MQRMGJGKTXHKLA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21ClO4S/c1-10(16)11-5-6-13(12(15)9-11)19-7-8-20(17,18)14(2,3)4/h5-6,9-10,16H,7-8H2,1-4H3/t10-/m0/s1.
What are the key properties of (1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol?
(1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol has a molecular weight of 320.84 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol is sourced from PubChem (CID 106726351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).