(4-nitrophenyl) 2,4-dimethylbenzenesulfonate

C14H13NO5S — CID 12548769

IUPAC(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C14H13NO5S/c1-10-3-8-14(11(2)9-10)21(18,19)20-13-6-4-12(5-7-13)15(16)17/h3-9H,1-2H3
InChIKeyUUOMHXYPBDGXJV-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.98
Rot. Bonds4

About (4-nitrophenyl) 2,4-dimethylbenzenesulfonate

(4-nitrophenyl) 2,4-dimethylbenzenesulfonate (PubChem CID 12548769) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is (4-nitrophenyl) 2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
PubChem CID12548769
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C14H13NO5S/c1-10-3-8-14(11(2)9-10)21(18,19)20-13-6-4-12(5-7-13)15(16)17/h3-9H,1-2H3
InChIKeyUUOMHXYPBDGXJV-UHFFFAOYSA-N
XLogP2.98
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.98
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

phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
methyl 2-methyl-4-nitrobenzenesulfonate
CID 163476043
4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
CID 2339166
(4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 46633507
1,4-dimethyl-2-(4-nitrophenoxy)benzene
CID 22164458
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
(4-nitrophenyl) 2,3-dichlorobenzenesulfonate
CID 4796433
(4-acetylphenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26526884
(4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
CID 7938033
[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 26534154
(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
CID 172838791
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2,4-dimethylbenzenesulfonate?
The IUPAC name of (4-nitrophenyl) 2,4-dimethylbenzenesulfonate (CID 12548769) is (4-nitrophenyl) 2,4-dimethylbenzenesulfonate.
What is the SMILES notation for (4-nitrophenyl) 2,4-dimethylbenzenesulfonate?
The canonical SMILES for (4-nitrophenyl) 2,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of (4-nitrophenyl) 2,4-dimethylbenzenesulfonate?
The InChIKey is UUOMHXYPBDGXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-10-3-8-14(11(2)9-10)21(18,19)20-13-6-4-12(5-7-13)15(16)17/h3-9H,1-2H3.
What are the key properties of (4-nitrophenyl) 2,4-dimethylbenzenesulfonate?
(4-nitrophenyl) 2,4-dimethylbenzenesulfonate has a molecular weight of 307.33 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 12548769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).