phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate

C16H18O4S — CID 39617741

IUPACphenyl 3-methyl-4-propan-2-yloxybenzenesulfonate
SMILESCc1cc(S(=O)(=O)Oc2ccccc2)ccc1OC(C)C
InChIInChI=1S/C16H18O4S/c1-12(2)19-16-10-9-15(11-13(16)3)21(17,18)20-14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeySSLFHTXRIRVCDN-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.55
Rot. Bonds5

About phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate

phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate (PubChem CID 39617741) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate.

Molecular Properties

Compound Namephenyl 3-methyl-4-propan-2-yloxybenzenesulfonate
PubChem CID39617741
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Namephenyl 3-methyl-4-propan-2-yloxybenzenesulfonate
SMILESCc1cc(S(=O)(=O)Oc2ccccc2)ccc1OC(C)C
InChIInChI=1S/C16H18O4S/c1-12(2)19-16-10-9-15(11-13(16)3)21(17,18)20-14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeySSLFHTXRIRVCDN-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39617500
(2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39619436
(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39620585
[4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39620694
diphenyl 4-methylbenzene-1,3-disulfonate
CID 163451445
3-methyl-N-propan-2-yl-4-propan-2-yloxybenzenesulfonamide
CID 60764228
N-hydroxy-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 82294732
N-ethyl-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 43258959
2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid
CID 43362323
N-(2-methoxypropyl)-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 102697438
phenyl 3-azido-4-methylbenzenesulfonate
CID 169326062
2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 39616919

Frequently Asked Questions

What is the IUPAC name of phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate?
The IUPAC name of phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate (CID 39617741) is phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate.
What is the SMILES notation for phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate?
The canonical SMILES for phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate is Cc1cc(S(=O)(=O)Oc2ccccc2)ccc1OC(C)C.
What is the InChIKey of phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate?
The InChIKey is SSLFHTXRIRVCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-12(2)19-16-10-9-15(11-13(16)3)21(17,18)20-14-7-5-4-6-8-14/h4-12H,1-3H3.
What are the key properties of phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate?
phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate has a molecular weight of 306.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate is sourced from PubChem (CID 39617741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).