4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid

C18H19ClO6S — CID 70409293

IUPAC4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
SMILESCC(CCS(=O)(=O)Cc1ccccc1Cl)(Oc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H19ClO6S/c1-18(17(21)22,25-15-8-6-14(20)7-9-15)10-11-26(23,24)12-13-4-2-3-5-16(13)19/h2-9,20H,10-12H2,1H3,(H,21,22)
InChIKeyBOKZCEXNQNLTIA-UHFFFAOYSA-N
MW398.86 g/mol
LogP3.27
Rot. Bonds8

About 4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid

4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid (PubChem CID 70409293) has the molecular formula C18H19ClO6S and a molecular weight of 398.86 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
PubChem CID70409293
Molecular FormulaC18H19ClO6S
Molecular Weight398.86 g/mol
Exact Mass398.06
IUPAC Name4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
SMILESCC(CCS(=O)(=O)Cc1ccccc1Cl)(Oc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H19ClO6S/c1-18(17(21)22,25-15-8-6-14(20)7-9-15)10-11-26(23,24)12-13-4-2-3-5-16(13)19/h2-9,20H,10-12H2,1H3,(H,21,22)
InChIKeyBOKZCEXNQNLTIA-UHFFFAOYSA-N
XLogP3.27
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.86
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-hydroxyphenoxy)-2-methyl-4-[(2-methylphenyl)methoxy]butanoic acid
CID 70410020
2-(4-hydroxyphenoxy)-2-methyl-3-phenylpropanoic acid
CID 22261112
4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
CID 70486056
1-chloro-2-(2-chloroethylsulfonylmethyl)benzene
CID 103288106
2-[2-[(2-chlorophenyl)methylsulfonyl]ethoxy]ethanol
CID 110913020
4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
CID 70537207
5-benzamido-2-(4-chlorophenoxy)-2-methylpentanoic acid
CID 70276943
2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid
CID 131877413
2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol
CID 111799647
3-(carbamoylamino)-2-methyl-2-phenoxypropanoic acid
CID 69398776
2-methyl-2-phenoxy-3-(trifluoromethoxy)propanoic acid
CID 69123434
N-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide
CID 4177496

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid?
The IUPAC name of 4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid (CID 70409293) is 4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid.
What is the SMILES notation for 4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid?
The canonical SMILES for 4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid is CC(CCS(=O)(=O)Cc1ccccc1Cl)(Oc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid?
The InChIKey is BOKZCEXNQNLTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO6S/c1-18(17(21)22,25-15-8-6-14(20)7-9-15)10-11-26(23,24)12-13-4-2-3-5-16(13)19/h2-9,20H,10-12H2,1H3,(H,21,22).
What are the key properties of 4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid?
4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid has a molecular weight of 398.86 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylsulfonyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid is sourced from PubChem (CID 70409293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).