2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol

C11H14BrNO5S — CID 102550503

IUPAC2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol
SMILESCCC(Br)(C(O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C11H14BrNO5S/c1-3-11(12,19(2,17)18)10(14)8-5-4-6-9(7-8)13(15)16/h4-7,10,14H,3H2,1-2H3
InChIKeyCZQSCNMEPWRDTM-UHFFFAOYSA-N
MW352.21 g/mol
LogP2.17
Rot. Bonds5

About 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol

2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol (PubChem CID 102550503) has the molecular formula C11H14BrNO5S and a molecular weight of 352.21 g/mol. Its IUPAC name is 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol.

Molecular Properties

Compound Name2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol
PubChem CID102550503
Molecular FormulaC11H14BrNO5S
Molecular Weight352.21 g/mol
Exact Mass350.98
IUPAC Name2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol
SMILESCCC(Br)(C(O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C11H14BrNO5S/c1-3-11(12,19(2,17)18)10(14)8-5-4-6-9(7-8)13(15)16/h4-7,10,14H,3H2,1-2H3
InChIKeyCZQSCNMEPWRDTM-UHFFFAOYSA-N
XLogP2.17
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-2,2,2-trichloro-1-(3-nitrophenyl)ethanol
CID 6922856
2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one
CID 102549908
2-methylsulfonyl-1-(3-nitrophenyl)ethanamine
CID 82359807
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 103935771
2-(3-nitrophenyl)propyl methanesulfonate
CID 139350625
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284
1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate
CID 87675722

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol?
The IUPAC name of 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol (CID 102550503) is 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol.
What is the SMILES notation for 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol?
The canonical SMILES for 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol is CCC(Br)(C(O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol?
The InChIKey is CZQSCNMEPWRDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO5S/c1-3-11(12,19(2,17)18)10(14)8-5-4-6-9(7-8)13(15)16/h4-7,10,14H,3H2,1-2H3.
What are the key properties of 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol?
2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol has a molecular weight of 352.21 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol is sourced from PubChem (CID 102550503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).