2-hydroxyethyl 4-methylbenzenesulfinate

C9H12O3S — CID 122485647

IUPAC2-hydroxyethyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCCO)cc1
InChIInChI=1S/C9H12O3S/c1-8-2-4-9(5-3-8)13(11)12-7-6-10/h2-5,10H,6-7H2,1H3
InChIKeyHUKJGTFOMLEWMQ-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.03
Rot. Bonds4

About 2-hydroxyethyl 4-methylbenzenesulfinate

2-hydroxyethyl 4-methylbenzenesulfinate (PubChem CID 122485647) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-hydroxyethyl 4-methylbenzenesulfinate.

Molecular Properties

Compound Name2-hydroxyethyl 4-methylbenzenesulfinate
PubChem CID122485647
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name2-hydroxyethyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCCO)cc1
InChIInChI=1S/C9H12O3S/c1-8-2-4-9(5-3-8)13(11)12-7-6-10/h2-5,10H,6-7H2,1H3
InChIKeyHUKJGTFOMLEWMQ-UHFFFAOYSA-N
XLogP1.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate
CID 143119381
but-2-ynyl 4-methylbenzenesulfinate
CID 131844431
[2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate
CID 11860423
3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate
CID 166449564
2-(4-methylphenoxy)ethanol;thionyl dichloride
CID 91035331
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane
CID 144535656
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate
CID 171107666
oct-2-ynyl (S)-4-methylbenzenesulfinate
CID 166449595
2-ethylhexyl 4-methylbenzenesulfinate
CID 132580944
methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101182601
3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate
CID 166449584

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-methylbenzenesulfinate?
The IUPAC name of 2-hydroxyethyl 4-methylbenzenesulfinate (CID 122485647) is 2-hydroxyethyl 4-methylbenzenesulfinate.
What is the SMILES notation for 2-hydroxyethyl 4-methylbenzenesulfinate?
The canonical SMILES for 2-hydroxyethyl 4-methylbenzenesulfinate is Cc1ccc(S(=O)OCCO)cc1.
What is the InChIKey of 2-hydroxyethyl 4-methylbenzenesulfinate?
The InChIKey is HUKJGTFOMLEWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-8-2-4-9(5-3-8)13(11)12-7-6-10/h2-5,10H,6-7H2,1H3.
What are the key properties of 2-hydroxyethyl 4-methylbenzenesulfinate?
2-hydroxyethyl 4-methylbenzenesulfinate has a molecular weight of 200.26 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-methylbenzenesulfinate is sourced from PubChem (CID 122485647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).