(4-methylsulfonyl-2-nitrophenyl)methanol

C8H9NO5S — CID 45026863

IUPAC(4-methylsulfonyl-2-nitrophenyl)methanol
SMILESCS(=O)(=O)c1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO5S/c1-15(13,14)7-3-2-6(5-10)8(4-7)9(11)12/h2-4,10H,5H2,1H3
InChIKeyXDJPKTPTLIVLDS-UHFFFAOYSA-N
MW231.23 g/mol
LogP0.49
Rot. Bonds3

About (4-methylsulfonyl-2-nitrophenyl)methanol

(4-methylsulfonyl-2-nitrophenyl)methanol (PubChem CID 45026863) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is (4-methylsulfonyl-2-nitrophenyl)methanol.

Molecular Properties

Compound Name(4-methylsulfonyl-2-nitrophenyl)methanol
PubChem CID45026863
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Name(4-methylsulfonyl-2-nitrophenyl)methanol
SMILESCS(=O)(=O)c1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO5S/c1-15(13,14)7-3-2-6(5-10)8(4-7)9(11)12/h2-4,10H,5H2,1H3
InChIKeyXDJPKTPTLIVLDS-UHFFFAOYSA-N
XLogP0.49
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohex-2-enone
CID 22648329
2-Nitrobenzyl tosylate
CID 561663
N-[2-(hydroxymethyl)phenyl]-3-nitrobenzenesulfonamide
CID 2886250
cis-(1R,3S)-2-[(R)-hydroxy-(4-methylsulfonyl-2-nitrophenyl)methyl]cyclohexane-1,3-diol
CID 172011836
(2-Nitrophenyl)methyl 4-methylbenzenesulfinate
CID 77467535
4-Methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol
CID 154718519
[4-(3-Fluoro-5-nitrophenyl)sulfanylphenyl]methanol
CID 104068232
[4-[(5-Fluoro-2-nitrophenyl)methylsulfanyl]phenyl]methanol
CID 104068836
2-Mesyloxymethyl-6-methylthio-1-nitrobenzene
CID 19966062
2-Hydroxymethyl-6-methylthio-1-nitrobenzene
CID 19966258
1-(2-Amino-4-methylsulfonylphenyl)ethenol
CID 20821593
3-Hydroxymethyl-4-(methylsulfonyl)nitrobenzene
CID 22316955

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyl-2-nitrophenyl)methanol?
The IUPAC name of (4-methylsulfonyl-2-nitrophenyl)methanol (CID 45026863) is (4-methylsulfonyl-2-nitrophenyl)methanol.
What is the SMILES notation for (4-methylsulfonyl-2-nitrophenyl)methanol?
The canonical SMILES for (4-methylsulfonyl-2-nitrophenyl)methanol is CS(=O)(=O)c1ccc(CO)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methylsulfonyl-2-nitrophenyl)methanol?
The InChIKey is XDJPKTPTLIVLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c1-15(13,14)7-3-2-6(5-10)8(4-7)9(11)12/h2-4,10H,5H2,1H3.
What are the key properties of (4-methylsulfonyl-2-nitrophenyl)methanol?
(4-methylsulfonyl-2-nitrophenyl)methanol has a molecular weight of 231.23 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyl-2-nitrophenyl)methanol is sourced from PubChem (CID 45026863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).