1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol

C12H18O6S2 — CID 22164419

IUPAC1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol
SMILESCC(O)S(=O)(=O)Cc1ccccc1CS(=O)(=O)C(C)O
InChIInChI=1S/C12H18O6S2/c1-9(13)19(15,16)7-11-5-3-4-6-12(11)8-20(17,18)10(2)14/h3-6,9-10,13-14H,7-8H2,1-2H3
InChIKeyKJSVNRXJDRQWAB-UHFFFAOYSA-N
MW322.40 g/mol
LogP0.19
Rot. Bonds6

About 1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol

1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol (PubChem CID 22164419) has the molecular formula C12H18O6S2 and a molecular weight of 322.40 g/mol. Its IUPAC name is 1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol.

Molecular Properties

Compound Name1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol
PubChem CID22164419
Molecular FormulaC12H18O6S2
Molecular Weight322.40 g/mol
Exact Mass322.05
IUPAC Name1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol
SMILESCC(O)S(=O)(=O)Cc1ccccc1CS(=O)(=O)C(C)O
InChIInChI=1S/C12H18O6S2/c1-9(13)19(15,16)7-11-5-3-4-6-12(11)8-20(17,18)10(2)14/h3-6,9-10,13-14H,7-8H2,1-2H3
InChIKeyKJSVNRXJDRQWAB-UHFFFAOYSA-N
XLogP0.19
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(naphthalen-1-ylmethylsulfonyl)propanoic acid
CID 24690694
4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine
CID 64704393
2-(butan-2-ylsulfonylmethyl)benzonitrile
CID 64691415
1-[2-(benzylideneamino)ethylsulfonyl]ethanol
CID 139898780
2-(2-methylsulfonylpropyl)phenol
CID 115028803
2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 31945509
(2R)-2-[(2-phenoxyphenyl)methylsulfonyl]propanamide
CID 94087991
3-benzylsulfonylbutan-2-one
CID 64644087
N-cyclopentyl-2-[(2-methylphenyl)methylsulfonyl]propanamide
CID 42961400
2-(2-hydroxy-3-methylbutyl)phenol
CID 130034512
[2-(methylsulfonylmethyl)phenyl]methanamine
CID 64697035
1-(1-hydroxyethoxy)-2-[2-[2-hydroxy-2-(1-hydroxyethoxy)ethyl]phenyl]ethanol
CID 57026008

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol?
The IUPAC name of 1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol (CID 22164419) is 1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol.
What is the SMILES notation for 1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol?
The canonical SMILES for 1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol is CC(O)S(=O)(=O)Cc1ccccc1CS(=O)(=O)C(C)O.
What is the InChIKey of 1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol?
The InChIKey is KJSVNRXJDRQWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S2/c1-9(13)19(15,16)7-11-5-3-4-6-12(11)8-20(17,18)10(2)14/h3-6,9-10,13-14H,7-8H2,1-2H3.
What are the key properties of 1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol?
1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol has a molecular weight of 322.40 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol is sourced from PubChem (CID 22164419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).