(3-methyl-2-nitrophenyl) ethanesulfonate

C9H11NO5S — CID 117063880

IUPAC(3-methyl-2-nitrophenyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H11NO5S/c1-3-16(13,14)15-8-6-4-5-7(2)9(8)10(11)12/h4-6H,3H2,1-2H3
InChIKeyBNRVHQADNCRZJL-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.63
Rot. Bonds4

About (3-methyl-2-nitrophenyl) ethanesulfonate

(3-methyl-2-nitrophenyl) ethanesulfonate (PubChem CID 117063880) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is (3-methyl-2-nitrophenyl) ethanesulfonate.

Molecular Properties

Compound Name(3-methyl-2-nitrophenyl) ethanesulfonate
PubChem CID117063880
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name(3-methyl-2-nitrophenyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H11NO5S/c1-3-16(13,14)15-8-6-4-5-7(2)9(8)10(11)12/h4-6H,3H2,1-2H3
InChIKeyBNRVHQADNCRZJL-UHFFFAOYSA-N
XLogP1.63
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-2-nitrophenyl) propane-1-sulfonate
CID 117063881
1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene
CID 66222116
1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene
CID 121234928
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
2-(3-methyl-2-nitrophenoxy)acetonitrile
CID 60772568
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
2-(3-methyl-2-nitrophenoxy)phenol
CID 114041918
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801
1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine
CID 115995653

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-nitrophenyl) ethanesulfonate?
The IUPAC name of (3-methyl-2-nitrophenyl) ethanesulfonate (CID 117063880) is (3-methyl-2-nitrophenyl) ethanesulfonate.
What is the SMILES notation for (3-methyl-2-nitrophenyl) ethanesulfonate?
The canonical SMILES for (3-methyl-2-nitrophenyl) ethanesulfonate is CCS(=O)(=O)Oc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of (3-methyl-2-nitrophenyl) ethanesulfonate?
The InChIKey is BNRVHQADNCRZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-3-16(13,14)15-8-6-4-5-7(2)9(8)10(11)12/h4-6H,3H2,1-2H3.
What are the key properties of (3-methyl-2-nitrophenyl) ethanesulfonate?
(3-methyl-2-nitrophenyl) ethanesulfonate has a molecular weight of 245.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-nitrophenyl) ethanesulfonate is sourced from PubChem (CID 117063880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).