(6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate

C20H25NO5S — CID 145442713

IUPAC(6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC(=O)OCCCCCCc2ccccc2)cc1
InChIInChI=1S/C20H25NO5S/c1-17-12-14-19(15-13-17)27(23,24)26-21-20(22)25-16-8-3-2-5-9-18-10-6-4-7-11-18/h4,6-7,10-15H,2-3,5,8-9,16H2,1H3,(H,21,22)
InChIKeyWTGSXQMGAMNLSV-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.14
Rot. Bonds10

About (6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate

(6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate (PubChem CID 145442713) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is (6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate
PubChem CID145442713
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name(6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC(=O)OCCCCCCc2ccccc2)cc1
InChIInChI=1S/C20H25NO5S/c1-17-12-14-19(15-13-17)27(23,24)26-21-20(22)25-16-8-3-2-5-9-18-10-6-4-7-11-18/h4,6-7,10-15H,2-3,5,8-9,16H2,1H3,(H,21,22)
InChIKeyWTGSXQMGAMNLSV-UHFFFAOYSA-N
XLogP4.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate
CID 15328769
ethyl 6-phenylhexyl carbonate
CID 67250774
decyl N-(4-phenylbutyl)carbamate
CID 101211373
8-phenyloctyl carbamate
CID 67180735
butyl N-(5-phenylpentyl)carbamate
CID 69404409
4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate
CID 159535184
heptyl 7-phenylheptyl carbonate
CID 67251382
(4-methylphenyl)methyl 3-phenylpropyl carbonate
CID 22889315
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
[methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol
CID 161089743
5-phenylpentyl N-[(4-chlorophenyl)methyl]carbamate
CID 6711074

Frequently Asked Questions

What is the IUPAC name of (6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate?
The IUPAC name of (6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate (CID 145442713) is (6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate?
The canonical SMILES for (6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ONC(=O)OCCCCCCc2ccccc2)cc1.
What is the InChIKey of (6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate?
The InChIKey is WTGSXQMGAMNLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-17-12-14-19(15-13-17)27(23,24)26-21-20(22)25-16-8-3-2-5-9-18-10-6-4-7-11-18/h4,6-7,10-15H,2-3,5,8-9,16H2,1H3,(H,21,22).
What are the key properties of (6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate?
(6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate has a molecular weight of 391.49 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate is sourced from PubChem (CID 145442713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).