(2-chloro-4-formylphenyl) 4-methylbenzenesulfonate

C14H11ClO4S — CID 4770033

IUPAC(2-chloro-4-formylphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C=O)cc2Cl)cc1
InChIInChI=1S/C14H11ClO4S/c1-10-2-5-12(6-3-10)20(17,18)19-14-7-4-11(9-16)8-13(14)15/h2-9H,1H3
InChIKeyGYEVCMPVACYZRT-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.23
Rot. Bonds4

About (2-chloro-4-formylphenyl) 4-methylbenzenesulfonate

(2-chloro-4-formylphenyl) 4-methylbenzenesulfonate (PubChem CID 4770033) has the molecular formula C14H11ClO4S and a molecular weight of 310.76 g/mol. Its IUPAC name is (2-chloro-4-formylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-chloro-4-formylphenyl) 4-methylbenzenesulfonate
PubChem CID4770033
Molecular FormulaC14H11ClO4S
Molecular Weight310.76 g/mol
Exact Mass310.01
IUPAC Name(2-chloro-4-formylphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C=O)cc2Cl)cc1
InChIInChI=1S/C14H11ClO4S/c1-10-2-5-12(6-3-10)20(17,18)19-14-7-4-11(9-16)8-13(14)15/h2-9H,1H3
InChIKeyGYEVCMPVACYZRT-UHFFFAOYSA-N
XLogP3.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(2-chloro-5-methylphenoxy)benzaldehyde
CID 81152103
[2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 126083256
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
(2,4-dimethylphenyl) 4-chlorobenzenesulfonate
CID 21210270
[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126330922
[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2287155
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
N-[(E)-(3-chloro-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6872847
[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
CID 126078277
[2-chloro-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126222203
3-chloro-4-(N,4-dimethylanilino)benzaldehyde
CID 81146280
(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
CID 2193492

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-formylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-chloro-4-formylphenyl) 4-methylbenzenesulfonate (CID 4770033) is (2-chloro-4-formylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-chloro-4-formylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-chloro-4-formylphenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C=O)cc2Cl)cc1.
What is the InChIKey of (2-chloro-4-formylphenyl) 4-methylbenzenesulfonate?
The InChIKey is GYEVCMPVACYZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4S/c1-10-2-5-12(6-3-10)20(17,18)19-14-7-4-11(9-16)8-13(14)15/h2-9H,1H3.
What are the key properties of (2-chloro-4-formylphenyl) 4-methylbenzenesulfonate?
(2-chloro-4-formylphenyl) 4-methylbenzenesulfonate has a molecular weight of 310.76 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-formylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 4770033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).