[3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate

C17H18Cl2N2O8S — CID 159308340

IUPAC[3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(CCl)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(CO)cc(CCl)c1
InChIInChI=1S/C9H10ClNO5S.C8H8ClNO3/c1-17(14,15)16-6-8-2-7(5-10)3-9(4-8)11(12)13;9-4-6-1-7(5-11)3-8(2-6)10(12)13/h2-4H,5-6H2,1H3;1-3,11H,4-5H2
InChIKeyLCFARRXEBMOYSS-UHFFFAOYSA-N
MW481.31 g/mol
LogP3.64
Rot. Bonds8

About [3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate

[3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate (PubChem CID 159308340) has the molecular formula C17H18Cl2N2O8S and a molecular weight of 481.31 g/mol. Its IUPAC name is [3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate
PubChem CID159308340
Molecular FormulaC17H18Cl2N2O8S
Molecular Weight481.31 g/mol
Exact Mass480.02
IUPAC Name[3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(CCl)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(CO)cc(CCl)c1
InChIInChI=1S/C9H10ClNO5S.C8H8ClNO3/c1-17(14,15)16-6-8-2-7(5-10)3-9(4-8)11(12)13;9-4-6-1-7(5-11)3-8(2-6)10(12)13/h2-4H,5-6H2,1H3;1-3,11H,4-5H2
InChIKeyLCFARRXEBMOYSS-UHFFFAOYSA-N
XLogP3.64
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(hydroxymethyl)-5-nitrophenyl]methanol
CID 603032
[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate
CID 159308339
(3-methyl-5-nitrophenyl)methanol
CID 14033015
[3-(aminomethyl)-5-nitrophenyl]methanol
CID 143211941
4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate
CID 159137370
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
O-[(3,5-dinitrophenyl)methyl]hydroxylamine
CID 5191653
(4-methyl-3-nitrophenyl)methyl methanesulfonate
CID 20800288
[3-(2-methoxyethoxy)-5-nitrophenyl]methanol
CID 177331610
(3,4,5-trifluorophenyl)methyl methanesulfonate
CID 102620887
[4-[(3-methoxy-5-nitrophenyl)methoxy]phenyl]methanol
CID 81152309

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate?
The IUPAC name of [3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate (CID 159308340) is [3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate.
What is the SMILES notation for [3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate?
The canonical SMILES for [3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate is CS(=O)(=O)OCc1cc(CCl)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(CO)cc(CCl)c1.
What is the InChIKey of [3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate?
The InChIKey is LCFARRXEBMOYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO5S.C8H8ClNO3/c1-17(14,15)16-6-8-2-7(5-10)3-9(4-8)11(12)13;9-4-6-1-7(5-11)3-8(2-6)10(12)13/h2-4H,5-6H2,1H3;1-3,11H,4-5H2.
What are the key properties of [3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate?
[3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate has a molecular weight of 481.31 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate is sourced from PubChem (CID 159308340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).