(2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate

C14H12ClNO7S — CID 18086401

IUPAC(2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2Cl)cc1OC
InChIInChI=1S/C14H12ClNO7S/c1-21-13-6-4-10(8-14(13)22-2)24(19,20)23-12-5-3-9(16(17)18)7-11(12)15/h3-8H,1-2H3
InChIKeyAHWFMBBAMMPAIK-UHFFFAOYSA-N
MW373.77 g/mol
LogP3.03
Rot. Bonds6

About (2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate

(2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate (PubChem CID 18086401) has the molecular formula C14H12ClNO7S and a molecular weight of 373.77 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate
PubChem CID18086401
Molecular FormulaC14H12ClNO7S
Molecular Weight373.77 g/mol
Exact Mass373.00
IUPAC Name(2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2Cl)cc1OC
InChIInChI=1S/C14H12ClNO7S/c1-21-13-6-4-10(8-14(13)22-2)24(19,20)23-12-5-3-9(16(17)18)7-11(12)15/h3-8H,1-2H3
InChIKeyAHWFMBBAMMPAIK-UHFFFAOYSA-N
XLogP3.03
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.77
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate
CID 71844740
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
(2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate
CID 2192067
(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
CID 2193492
(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538361
3-chloro-N-(2-chloro-5-nitrophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 100514963
(2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate
CID 11305230
4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile
CID 9195338
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene
CID 59982347
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate
CID 135563995
(4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate
CID 32938200

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate?
The IUPAC name of (2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate (CID 18086401) is (2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate?
The canonical SMILES for (2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2Cl)cc1OC.
What is the InChIKey of (2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate?
The InChIKey is AHWFMBBAMMPAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO7S/c1-21-13-6-4-10(8-14(13)22-2)24(19,20)23-12-5-3-9(16(17)18)7-11(12)15/h3-8H,1-2H3.
What are the key properties of (2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate?
(2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate has a molecular weight of 373.77 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate is sourced from PubChem (CID 18086401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).