1-[5-(4-chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol

C18H21ClO4S — CID 174431102

IUPAC1-[5-(4-chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol
SMILESCC(C)C(O)COc1cc(-c2ccc(Cl)cc2)ccc1S(C)(=O)=O
InChIInChI=1S/C18H21ClO4S/c1-12(2)16(20)11-23-17-10-14(6-9-18(17)24(3,21)22)13-4-7-15(19)8-5-13/h4-10,12,16,20H,11H2,1-3H3
InChIKeyZEUJYVNPWNBUEA-UHFFFAOYSA-N
MW368.88 g/mol
LogP3.81
Rot. Bonds6

About 1-[5-(4-chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol

1-[5-(4-chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol (PubChem CID 174431102) has the molecular formula C18H21ClO4S and a molecular weight of 368.88 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol
PubChem CID174431102
Molecular FormulaC18H21ClO4S
Molecular Weight368.88 g/mol
Exact Mass368.08
IUPAC Name1-[5-(4-chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol
SMILESCC(C)C(O)COc1cc(-c2ccc(Cl)cc2)ccc1S(C)(=O)=O
InChIInChI=1S/C18H21ClO4S/c1-12(2)16(20)11-23-17-10-14(6-9-18(17)24(3,21)22)13-4-7-15(19)8-5-13/h4-10,12,16,20H,11H2,1-3H3
InChIKeyZEUJYVNPWNBUEA-UHFFFAOYSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.88
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol
CID 114249646
2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
CID 54130742
1-(4-chlorophenyl)sulfonyl-3-methylbutan-2-ol
CID 106584897
1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 70614510
2-(2,2-difluoroethoxy)-4-ethyl-1-methylsulfonylbenzene
CID 178050325
2-(5-chloro-2-methylsulfonylphenyl)propan-1-ol
CID 117374990
4-chloro-2-fluoro-N-(2-hydroxy-3-methylbutyl)benzenesulfonamide
CID 115755068
1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol
CID 114249423
2,4-dichloro-1-propan-2-ylsulfonylbenzene
CID 22953661
2-(5-chloro-2-methylsulfonylphenyl)propanoic acid
CID 117411443
(2R)-1-(2,5-dichlorophenoxy)propan-2-ol
CID 106933028
1-(4-chlorophenyl)-3-methylbutan-2-ol
CID 60797754

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol?
The IUPAC name of 1-[5-(4-chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol (CID 174431102) is 1-[5-(4-chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol?
The canonical SMILES for 1-[5-(4-chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol is CC(C)C(O)COc1cc(-c2ccc(Cl)cc2)ccc1S(C)(=O)=O.
What is the InChIKey of 1-[5-(4-chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol?
The InChIKey is ZEUJYVNPWNBUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO4S/c1-12(2)16(20)11-23-17-10-14(6-9-18(17)24(3,21)22)13-4-7-15(19)8-5-13/h4-10,12,16,20H,11H2,1-3H3.
What are the key properties of 1-[5-(4-chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol?
1-[5-(4-chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol has a molecular weight of 368.88 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol is sourced from PubChem (CID 174431102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).