2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid

C14H20O5S — CID 115942726

IUPAC2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid
SMILESCC(C)(C)OCCS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H20O5S/c1-14(2,3)19-8-9-20(17,18)12-6-4-11(5-7-12)10-13(15)16/h4-7H,8-10H2,1-3H3,(H,15,16)
InChIKeyFHJCTXBGGRPFMQ-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.90
Rot. Bonds6

About 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid

2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid (PubChem CID 115942726) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid
PubChem CID115942726
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid
SMILESCC(C)(C)OCCS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H20O5S/c1-14(2,3)19-8-9-20(17,18)12-6-4-11(5-7-12)10-13(15)16/h4-7H,8-10H2,1-3H3,(H,15,16)
InChIKeyFHJCTXBGGRPFMQ-UHFFFAOYSA-N
XLogP1.90
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid
CID 115942990
2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid
CID 58150647
2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
CID 43440376
2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid
CID 116615991
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]acetic acid
CID 15612083
ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid
CID 91252454
2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane
CID 90879430
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]acetic acid
CID 112589540
2-(4-sulfophenyl)acetic acid
CID 5205069
2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid
CID 82926769
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid (CID 115942726) is 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid is CC(C)(C)OCCS(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid?
The InChIKey is FHJCTXBGGRPFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-14(2,3)19-8-9-20(17,18)12-6-4-11(5-7-12)10-13(15)16/h4-7H,8-10H2,1-3H3,(H,15,16).
What are the key properties of 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid?
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid has a molecular weight of 300.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid is sourced from PubChem (CID 115942726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).