(3-methyl-2-nitrophenyl) propane-1-sulfonate

C10H13NO5S — CID 117063881

IUPAC(3-methyl-2-nitrophenyl) propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H13NO5S/c1-3-7-17(14,15)16-9-6-4-5-8(2)10(9)11(12)13/h4-6H,3,7H2,1-2H3
InChIKeyWLBGXPIJLQXZKS-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.02
Rot. Bonds5

About (3-methyl-2-nitrophenyl) propane-1-sulfonate

(3-methyl-2-nitrophenyl) propane-1-sulfonate (PubChem CID 117063881) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is (3-methyl-2-nitrophenyl) propane-1-sulfonate.

Molecular Properties

Compound Name(3-methyl-2-nitrophenyl) propane-1-sulfonate
PubChem CID117063881
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name(3-methyl-2-nitrophenyl) propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H13NO5S/c1-3-7-17(14,15)16-9-6-4-5-8(2)10(9)11(12)13/h4-6H,3,7H2,1-2H3
InChIKeyWLBGXPIJLQXZKS-UHFFFAOYSA-N
XLogP2.02
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.02
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) ethanesulfonate
CID 117063880
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
2-(3-methyl-2-nitrophenoxy)acetonitrile
CID 60772568
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
2-(3-methyl-2-nitrophenoxy)phenol
CID 114041918
1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene
CID 66222116
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801
2,2-dimethyl-3-(3-methyl-2-nitrophenoxy)-N-propylcyclobutan-1-amine
CID 66358081

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-nitrophenyl) propane-1-sulfonate?
The IUPAC name of (3-methyl-2-nitrophenyl) propane-1-sulfonate (CID 117063881) is (3-methyl-2-nitrophenyl) propane-1-sulfonate.
What is the SMILES notation for (3-methyl-2-nitrophenyl) propane-1-sulfonate?
The canonical SMILES for (3-methyl-2-nitrophenyl) propane-1-sulfonate is CCCS(=O)(=O)Oc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of (3-methyl-2-nitrophenyl) propane-1-sulfonate?
The InChIKey is WLBGXPIJLQXZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-3-7-17(14,15)16-9-6-4-5-8(2)10(9)11(12)13/h4-6H,3,7H2,1-2H3.
What are the key properties of (3-methyl-2-nitrophenyl) propane-1-sulfonate?
(3-methyl-2-nitrophenyl) propane-1-sulfonate has a molecular weight of 259.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-nitrophenyl) propane-1-sulfonate is sourced from PubChem (CID 117063881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).