4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol

C11H17NO4S — CID 171881534

IUPAC4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol
SMILESCS(=O)(=O)c1ccccc1C(O)C(O)CCN
InChIInChI=1S/C11H17NO4S/c1-17(15,16)10-5-3-2-4-8(10)11(14)9(13)6-7-12/h2-5,9,11,13-14H,6-7,12H2,1H3
InChIKeyBCBWQSKQTNQRDA-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.17
Rot. Bonds5

About 4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol

4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol (PubChem CID 171881534) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol
PubChem CID171881534
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol
SMILESCS(=O)(=O)c1ccccc1C(O)C(O)CCN
InChIInChI=1S/C11H17NO4S/c1-17(15,16)10-5-3-2-4-8(10)11(14)9(13)6-7-12/h2-5,9,11,13-14H,6-7,12H2,1H3
InChIKeyBCBWQSKQTNQRDA-UHFFFAOYSA-N
XLogP-0.17
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide
CID 171899451
benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate
CID 171888702
2-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881130
2-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171882384
4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol
CID 171880803
benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate
CID 171856199
2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid
CID 171875231
3-(2-methylsulfonylphenyl)pentan-2-ol
CID 63201177
2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde
CID 171881179
(1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol
CID 175083612
methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171896022
ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171897814

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol (CID 171881534) is 4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol is CS(=O)(=O)c1ccccc1C(O)C(O)CCN.
What is the InChIKey of 4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol?
The InChIKey is BCBWQSKQTNQRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-17(15,16)10-5-3-2-4-8(10)11(14)9(13)6-7-12/h2-5,9,11,13-14H,6-7,12H2,1H3.
What are the key properties of 4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol?
4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol has a molecular weight of 259.33 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol is sourced from PubChem (CID 171881534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).