(4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate

C17H17NO6S — CID 154605941

IUPAC(4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate
SMILESCc1ccc(OC(=O)SCc2cc(CO)c(CO)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO6S/c1-11-2-4-15(5-3-11)24-17(21)25-10-14-6-12(8-19)13(9-20)7-16(14)18(22)23/h2-7,19-20H,8-10H2,1H3
InChIKeyKQELAAAROSVZRS-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.32
Rot. Bonds6

About (4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate

(4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate (PubChem CID 154605941) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is (4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate.

Molecular Properties

Compound Name(4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate
PubChem CID154605941
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name(4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate
SMILESCc1ccc(OC(=O)SCc2cc(CO)c(CO)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO6S/c1-11-2-4-15(5-3-11)24-17(21)25-10-14-6-12(8-19)13(9-20)7-16(14)18(22)23/h2-7,19-20H,8-10H2,1H3
InChIKeyKQELAAAROSVZRS-UHFFFAOYSA-N
XLogP3.32
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol
CID 135019688
[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione
CID 154606107
[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
(2,4,5-trinitrophenyl)methanol
CID 53422846
(4-methylphenyl) methylsulfanylformate
CID 14404355
(3-nitronaphthalen-2-yl)methanol
CID 4076989
[4-(deuteriomethyl)-2-nitrophenyl]methanol
CID 58232059
[2-(4-methyl-2-nitrophenoxy)phenyl]methanol
CID 61311271
1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
CID 66222024
(2-nitro-4-prop-1-enoxyphenyl)methanol
CID 162372488
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
methanol;(2-nitrophenyl)methanol
CID 70046885

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate?
The IUPAC name of (4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate (CID 154605941) is (4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate.
What is the SMILES notation for (4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate?
The canonical SMILES for (4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate is Cc1ccc(OC(=O)SCc2cc(CO)c(CO)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate?
The InChIKey is KQELAAAROSVZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-11-2-4-15(5-3-11)24-17(21)25-10-14-6-12(8-19)13(9-20)7-16(14)18(22)23/h2-7,19-20H,8-10H2,1H3.
What are the key properties of (4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate?
(4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate has a molecular weight of 363.39 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate is sourced from PubChem (CID 154605941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).